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).

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.

Characterization of the Minimum Energy Paths and Energetics for the Reaction of Vinylidene with Acetylene

NASA Technical Reports Server (NTRS)

Walch, Stephen P.; Taylor, Peter R.

1995-01-01

The reaction of vinylidene (CH2C) with acetylene may be an initiating reaction in soot formation. We report minimum energy paths and accurate energetics for a pathway leading to vinyl-acetylene and for a number of isomers of C4H4. The calculations use complete active space self-consistent field (CASSCF) derivative methods to characterize the stationary points and internally contacted configuration interaction (ICCI) and/or coupled cluster singles and doubles with a perturbational estimate of triple excitations (CCSD(T)) to determine the energetics. We find an entrance channel barrier of about 5 kcal/mol for the addition of vinylidene to acetylene, but no barriers above reactants for the reaction pathway leading to vinyl-acetylene.

Characterization of the Minimum Energy Paths and Energetics for the reaction of Vinylidene with Acetylene

NASA Technical Reports Server (NTRS)

Walch, Stephen P.; Taylor, Peter R.

1995-01-01

The reaction of vinylidene (CH2C) with acetylene may be an initiating reaction in soot formation. We report minimum energy paths and accurate energetics for a pathway leading to vinylacetylene and for a number of isomers Of C4H4. The calculations use complete active space self-consistent field (CASSCF) derivative methods to characterize the stationary points and internally contacted configuration interaction (ICCI) and/or coupled cluster singles and doubles with a perturbational estimate of triple excitations (CCSD(T)) to determine the energetics. We find an entrance channel barrier of about 5 kcal/mol for the addition of vinylidene to acetylene, but no barriers above reactants for the reaction pathway leading to vinylacetylene.

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.

String method for calculation of minimum free-energy paths in Cartesian space in freely-tumbling systems.

PubMed

Branduardi, Davide; Faraldo-Gómez, José D

2013-09-10

The string method is a molecular-simulation technique that aims to calculate the minimum free-energy path of a chemical reaction or conformational transition, in the space of a pre-defined set of reaction coordinates that is typically highly dimensional. Any descriptor may be used as a reaction coordinate, but arguably the Cartesian coordinates of the atoms involved are the most unprejudiced and intuitive choice. Cartesian coordinates, however, present a non-trivial problem, in that they are not invariant to rigid-body molecular rotations and translations, which ideally ought to be unrestricted in the simulations. To overcome this difficulty, we reformulate the framework of the string method to integrate an on-the-fly structural-alignment algorithm. This approach, referred to as SOMA (String method with Optimal Molecular Alignment), enables the use of Cartesian reaction coordinates in freely tumbling molecular systems. In addition, this scheme permits the dissection of the free-energy change along the most probable path into individual atomic contributions, thus revealing the dominant mechanism of the simulated process. This detailed analysis also provides a physically-meaningful criterion to coarse-grain the representation of the path. To demonstrate the accuracy of the method we analyze the isomerization of the alanine dipeptide in vacuum and the chair-to-inverted-chair transition of β -D mannose in explicit water. Notwithstanding the simplicity of these systems, the SOMA approach reveals novel insights into the atomic mechanism of these isomerizations. In both cases, we find that the dynamics and the energetics of these processes are controlled by interactions involving only a handful of atoms in each molecule. Consistent with this result, we show that a coarse-grained SOMA calculation defined in terms of these subsets of atoms yields nearidentical minimum free-energy paths and committor distributions to those obtained via a highly-dimensional string.

String method for calculation of minimum free-energy paths in Cartesian space in freely-tumbling systems

PubMed Central

Branduardi, Davide; Faraldo-Gómez, José D.

2014-01-01

The string method is a molecular-simulation technique that aims to calculate the minimum free-energy path of a chemical reaction or conformational transition, in the space of a pre-defined set of reaction coordinates that is typically highly dimensional. Any descriptor may be used as a reaction coordinate, but arguably the Cartesian coordinates of the atoms involved are the most unprejudiced and intuitive choice. Cartesian coordinates, however, present a non-trivial problem, in that they are not invariant to rigid-body molecular rotations and translations, which ideally ought to be unrestricted in the simulations. To overcome this difficulty, we reformulate the framework of the string method to integrate an on-the-fly structural-alignment algorithm. This approach, referred to as SOMA (String method with Optimal Molecular Alignment), enables the use of Cartesian reaction coordinates in freely tumbling molecular systems. In addition, this scheme permits the dissection of the free-energy change along the most probable path into individual atomic contributions, thus revealing the dominant mechanism of the simulated process. This detailed analysis also provides a physically-meaningful criterion to coarse-grain the representation of the path. To demonstrate the accuracy of the method we analyze the isomerization of the alanine dipeptide in vacuum and the chair-to-inverted-chair transition of β-D mannose in explicit water. Notwithstanding the simplicity of these systems, the SOMA approach reveals novel insights into the atomic mechanism of these isomerizations. In both cases, we find that the dynamics and the energetics of these processes are controlled by interactions involving only a handful of atoms in each molecule. Consistent with this result, we show that a coarse-grained SOMA calculation defined in terms of these subsets of atoms yields nearidentical minimum free-energy paths and committor distributions to those obtained via a highly-dimensional string. PMID:24729762

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.

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.

Minimum expected delay-based routing protocol (MEDR) for Delay Tolerant Mobile Sensor Networks.

PubMed

Feng, Yong; Liu, Ming; Wang, Xiaomin; Gong, Haigang

2010-01-01

It is a challenging work to develop efficient routing protocols for Delay Tolerant Mobile Sensor Networks (DTMSNs), which have several unique characteristics such as sensor mobility, intermittent connectivity, energy limit, and delay tolerability. In this paper, we propose a new routing protocol called Minimum Expected Delay-based Routing (MEDR) tailored for DTMSNs. MEDR achieves a good routing performance by finding and using the connected paths formed dynamically by mobile sensors. In MEDR, each sensor maintains two important parameters: Minimum Expected Delay (MED) and its expiration time. According to MED, messages will be delivered to the sensor that has at least a connected path with their hosting nodes, and has the shortest expected delay to communication directly with the sink node. Because of the changing network topology, the path is fragile and volatile, so we use the expiration time of MED to indicate the valid time of the path, and avoid wrong transmissions. Simulation results show that the proposed MEDR achieves a higher message delivery ratio with lower transmission overhead and data delivery delay than other DTMSN routing approaches.

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.

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.

A biomimetic, energy-harvesting, obstacle-avoiding, path-planning algorithm for UAVs

NASA Astrophysics Data System (ADS)

Gudmundsson, Snorri

This dissertation presents two new approaches to energy harvesting for Unmanned Aerial Vehicles (UAV). One method is based on the Potential Flow Method (PFM); the other method seeds a wind-field map based on updraft peak analysis and then applies a variant of the Bellman-Ford algorithm to find the minimum-cost path. Both methods are enhanced by taking into account the performance characteristics of the aircraft using advanced performance theory. The combined approach yields five possible trajectories from which the one with the minimum energy cost is selected. The dissertation concludes by using the developed theory and modeling tools to simulate the flight paths of two small Unmanned Aerial Vehicles (sUAV) in the 500 kg and 250 kg class. The results show that, in mountainous regions, substantial energy can be recovered, depending on topography and wind characteristics. For the examples presented, as much as 50% of the energy was recovered for a complex, multi-heading, multi-altitude, 170 km mission in an average wind speed of 9 m/s. The algorithms constitute a Generic Intelligent Control Algorithm (GICA) for autonomous unmanned aerial vehicles that enables an extraction of atmospheric energy while completing a mission trajectory. At the same time, the algorithm. automatically adjusts the flight path in order to avoid obstacles, in a fashion not unlike what one would expect from living organisms, such as birds and insects. This multi-disciplinary approach renders the approach biomimetic, i.e. it constitutes a synthetic system that “mimics the formation and function of biological mechanisms and processes.”.

Finding Chemical Reaction Paths with a Multilevel Preconditioning Protocol

PubMed Central

2015-01-01

Finding transition paths for chemical reactions can be computationally costly owing to the level of quantum-chemical theory needed for accuracy. Here, we show that a multilevel preconditioning scheme that was recently introduced (Tempkin et al. J. Chem. Phys.2014, 140, 184114) can be used to accelerate quantum-chemical string calculations. We demonstrate the method by finding minimum-energy paths for two well-characterized reactions: tautomerization of malonaldehyde and Claissen rearrangement of chorismate to prephanate. For these reactions, we show that preconditioning density functional theory (DFT) with a semiempirical method reduces the computational cost for reaching a converged path that is an optimum under DFT by several fold. The approach also shows promise for free energy calculations when thermal noise can be controlled. PMID:25516726

Comparison Of Reaction Barriers In Energy And Free Energy For Enzyme Catalysis

NASA Astrophysics Data System (ADS)

Andrés Cisneros, G.; Yang, Weitao

Reaction paths on potential energy surfaces obtained from QM/MM calculations of enzymatic or solution reactions depend on the starting structure employed for the path calculations. The free energies associated with these paths should be more reliable for studying reaction mechanisms, because statistical averages are used. To investigate this, the role of enzyme environment fluctuations on reaction paths has been studied with an ab initio QM/MM method for the first step of the reaction catalyzed by 4-oxalocrotonate tautomerase (4OT). Four minimum energy paths (MEPs) are compared, which have been determined with two different methods. The first path (path A) has been determined with a procedure that combines the nudged elastic band (NEB) method and a second order parallel path optimizer recently developed in our group. The second path (path B) has also been determined by the combined procedure, however, the enzyme environment has been relaxed by molecular dynamics (MD) simulations. The third path (path C) has been determined with the coordinate driving (CD) method, using the enzyme environment from path B. We compare these three paths to a previously determined path (path D) determined with the CD method. In all four cases the QM/MM-FE method (Y. Zhang et al., JCP, 112, 3483) was employed to obtain the free energy barriers for all four paths. In the case of the combined procedure, the reaction path is approximated by a small number of images which are optimized to the MEP in parallel, which results in a reduced computational cost. However, this does not allow the FEP calculation on the MEP. In order to perform FEP calculations on these paths, we introduce a modification to the NEB method that enables the addition of as many extra images to the path as needed for the FEP calculations. The calculated potential energy barriers show differences in the activation barrier between the calculated paths of as much as 5.17 kcal/mol. However, the largest free energy barrier difference is 1.58 kcal/mol. These results show the importance of the inclusion of the environment fluctuation in the calculation of enzymatic activation barriers

From brittle to ductile fracture in disordered materials.

PubMed

Picallo, Clara B; López, Juan M; Zapperi, Stefano; Alava, Mikko J

2010-10-08

We introduce a lattice model able to describe damage and yielding in heterogeneous materials ranging from brittle to ductile ones. Ductile fracture surfaces, obtained when the system breaks once the strain is completely localized, are shown to correspond to minimum energy surfaces. The similarity of the resulting fracture paths to the limits of brittle fracture or minimum energy surfaces is quantified. The model exhibits a smooth transition from brittleness to ductility. The dynamics of yielding exhibits avalanches with a power-law distribution.

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.

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.

Quadratic String Method for Locating Instantons in Tunneling Splitting Calculations.

PubMed

Cvitaš, Marko T

2018-03-13

The ring-polymer instanton (RPI) method is an efficient technique for calculating approximate tunneling splittings in high-dimensional molecular systems. In the RPI method, tunneling splitting is evaluated from the properties of the minimum action path (MAP) connecting the symmetric wells, whereby the extensive sampling of the full potential energy surface of the exact quantum-dynamics methods is avoided. Nevertheless, the search for the MAP is usually the most time-consuming step in the standard numerical procedures. Recently, nudged elastic band (NEB) and string methods, originaly developed for locating minimum energy paths (MEPs), were adapted for the purpose of MAP finding with great efficiency gains [ J. Chem. Theory Comput. 2016 , 12 , 787 ]. In this work, we develop a new quadratic string method for locating instantons. The Euclidean action is minimized by propagating the initial guess (a path connecting two wells) over the quadratic potential energy surface approximated by means of updated Hessians. This allows the algorithm to take many minimization steps between the potential/gradient calls with further reductions in the computational effort, exploiting the smoothness of potential energy surface. The approach is general, as it uses Cartesian coordinates, and widely applicable, with computational effort of finding the instanton usually lower than that of determining the MEP. It can be combined with expensive potential energy surfaces or on-the-fly electronic-structure methods to explore a wide variety of molecular systems.

Finding Chemical Reaction Paths with a Multilevel Preconditioning Protocol

DOE PAGES

Kale, Seyit; Sode, Olaseni; Weare, Jonathan; ...

2014-11-07

Finding transition paths for chemical reactions can be computationally costly owing to the level of quantum-chemical theory needed for accuracy. Here, we show that a multilevel preconditioning scheme that was recently introduced (Tempkin et al. J. Chem. Phys. 2014, 140, 184114) can be used to accelerate quantum-chemical string calculations. We demonstrate the method by finding minimum-energy paths for two well-characterized reactions: tautomerization of malonaldehyde and Claissen rearrangement of chorismate to prephanate. For these reactions, we show that preconditioning density functional theory (DFT) with a semiempirical method reduces the computational cost for reaching a converged path that is an optimum undermore » DFT by several fold. In conclusion, the approach also shows promise for free energy calculations when thermal noise can be controlled.« less

Energy-optimal path planning in the coastal ocean

NASA Astrophysics Data System (ADS)

Subramani, Deepak N.; Haley, Patrick J.; Lermusiaux, Pierre F. J.

2017-05-01

We integrate data-driven ocean modeling with the stochastic Dynamically Orthogonal (DO) level-set optimization methodology to compute and study energy-optimal paths, speeds, and headings for ocean vehicles in the Middle-Atlantic Bight (MAB) region. We hindcast the energy-optimal paths from among exact time-optimal paths for the period 28 August 2006 to 9 September 2006. To do so, we first obtain a data-assimilative multiscale reanalysis, combining ocean observations with implicit two-way nested multiresolution primitive-equation simulations of the tidal-to-mesoscale dynamics in the region. Second, we solve the reduced-order stochastic DO level-set partial differential equations (PDEs) to compute the joint probability of minimum arrival time, vehicle-speed time series, and total energy utilized. Third, for each arrival time, we select the vehicle-speed time series that minimize the total energy utilization from the marginal probability of vehicle-speed and total energy. The corresponding energy-optimal path and headings are obtained through the exact particle-backtracking equation. Theoretically, the present methodology is PDE-based and provides fundamental energy-optimal predictions without heuristics. Computationally, it is 3-4 orders of magnitude faster than direct Monte Carlo methods. For the missions considered, we analyze the effects of the regional tidal currents, strong wind events, coastal jets, shelfbreak front, and other local circulations on the energy-optimal paths. Results showcase the opportunities for vehicles that intelligently utilize the ocean environment to minimize energy usage, rigorously integrating ocean forecasting with optimal control of autonomous vehicles.

Sensory Agreement Guides Kinetic Energy Optimization of Arm Movements during Object Manipulation.

PubMed

Farshchiansadegh, Ali; Melendez-Calderon, Alejandro; Ranganathan, Rajiv; Murphey, Todd D; Mussa-Ivaldi, Ferdinando A

2016-04-01

The laws of physics establish the energetic efficiency of our movements. In some cases, like locomotion, the mechanics of the body dominate in determining the energetically optimal course of action. In other tasks, such as manipulation, energetic costs depend critically upon the variable properties of objects in the environment. Can the brain identify and follow energy-optimal motions when these motions require moving along unfamiliar trajectories? What feedback information is required for such optimal behavior to occur? To answer these questions, we asked participants to move their dominant hand between different positions while holding a virtual mechanical system with complex dynamics (a planar double pendulum). In this task, trajectories of minimum kinetic energy were along curvilinear paths. Our findings demonstrate that participants were capable of finding the energy-optimal paths, but only when provided with veridical visual and haptic information pertaining to the object, lacking which the trajectories were executed along rectilinear paths.

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.

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.

Device for adapting continuously variable transmissions to infinitely variable transmissions with forward-neutral-reverse capabilities

DOEpatents

Wilkes, Donald F.; Purvis, James W.; Miller, A. Keith

1997-01-01

An infinitely variable transmission is capable of operating between a maximum speed in one direction and a minimum speed in an opposite direction, including a zero output angular velocity, while being supplied with energy at a constant angular velocity. Input energy is divided between a first power path carrying an orbital set of elements and a second path that includes a variable speed adjustment mechanism. The second power path also connects with the orbital set of elements in such a way as to vary the rate of angular rotation thereof. The combined effects of power from the first and second power paths are combined and delivered to an output element by the orbital element set. The transmission can be designed to operate over a preselected ratio of forward to reverse output speeds.

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).

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

An Effective Hybrid Routing Algorithm in WSN: Ant Colony Optimization in combination with Hop Count Minimization.

PubMed

Jiang, Ailian; Zheng, Lihong

2018-03-29

Low cost, high reliability and easy maintenance are key criteria in the design of routing protocols for wireless sensor networks (WSNs). This paper investigates the existing ant colony optimization (ACO)-based WSN routing algorithms and the minimum hop count WSN routing algorithms by reviewing their strengths and weaknesses. We also consider the critical factors of WSNs, such as energy constraint of sensor nodes, network load balancing and dynamic network topology. Then we propose a hybrid routing algorithm that integrates ACO and a minimum hop count scheme. The proposed algorithm is able to find the optimal routing path with minimal total energy consumption and balanced energy consumption on each node. The algorithm has unique superiority in terms of searching for the optimal path, balancing the network load and the network topology maintenance. The WSN model and the proposed algorithm have been implemented using C++. Extensive simulation experimental results have shown that our algorithm outperforms several other WSN routing algorithms on such aspects that include the rate of convergence, the success rate in searching for global optimal solution, and the network lifetime.

An Effective Hybrid Routing Algorithm in WSN: Ant Colony Optimization in combination with Hop Count Minimization

PubMed Central

2018-01-01

Low cost, high reliability and easy maintenance are key criteria in the design of routing protocols for wireless sensor networks (WSNs). This paper investigates the existing ant colony optimization (ACO)-based WSN routing algorithms and the minimum hop count WSN routing algorithms by reviewing their strengths and weaknesses. We also consider the critical factors of WSNs, such as energy constraint of sensor nodes, network load balancing and dynamic network topology. Then we propose a hybrid routing algorithm that integrates ACO and a minimum hop count scheme. The proposed algorithm is able to find the optimal routing path with minimal total energy consumption and balanced energy consumption on each node. The algorithm has unique superiority in terms of searching for the optimal path, balancing the network load and the network topology maintenance. The WSN model and the proposed algorithm have been implemented using C++. Extensive simulation experimental results have shown that our algorithm outperforms several other WSN routing algorithms on such aspects that include the rate of convergence, the success rate in searching for global optimal solution, and the network lifetime. PMID:29596336

Radiant energy receiver having improved coolant flow control means

DOEpatents

Hinterberger, H.

1980-10-29

An improved coolant flow control for use in radiant energy receivers of the type having parallel flow paths is disclosed. A coolant performs as a temperature dependent valve means, increasing flow in the warmer flow paths of the receiver, and impeding flow in the cooler paths of the receiver. The coolant has a negative temperature coefficient of viscosity which is high enough such that only an insignificant flow through the receiver is experienced at the minimum operating temperature of the receiver, and such that a maximum flow is experienced at the maximum operating temperature of the receiver. The valving is accomplished by changes in viscosity of the coolant in response to the coolant being heated and cooled. No remotely operated valves, comparators or the like are needed.

Reaction path of energetic materials using THOR code

NASA Astrophysics Data System (ADS)

Durães, L.; Campos, J.; Portugal, A.

1998-07-01

The method of predicting reaction path, using THOR code, allows for isobar and isochor adiabatic combustion and CJ detonation regimes, the calculation of the composition and thermodynamic properties of reaction products of energetic materials. THOR code assumes the thermodynamic equilibria of all possible products, for the minimum Gibbs free energy, using HL EoS. The code allows the possibility of estimating various sets of reaction products, obtained successively by the decomposition of the original reacting compound, as a function of the released energy. Two case studies of thermal decomposition procedure were selected, calculated and discussed—pure Ammonium Nitrate and its based explosive ANFO, and Nitromethane—because their equivalence ratio is respectively lower, near and greater than the stoicheiometry. Predictions of reaction path are in good correlation with experimental values, proving the validity of proposed method.

Revisiting the finite temperature string method for the calculation of reaction tubes and free energies

NASA Astrophysics Data System (ADS)

Vanden-Eijnden, Eric; Venturoli, Maddalena

2009-05-01

An improved and simplified version of the finite temperature string (FTS) method [W. E, W. Ren, and E. Vanden-Eijnden, J. Phys. Chem. B 109, 6688 (2005)] is proposed. Like the original approach, the new method is a scheme to calculate the principal curves associated with the Boltzmann-Gibbs probability distribution of the system, i.e., the curves which are such that their intersection with the hyperplanes perpendicular to themselves coincides with the expected position of the system in these planes (where perpendicular is understood with respect to the appropriate metric). Unlike more standard paths such as the minimum energy path or the minimum free energy path, the location of the principal curve depends on global features of the energy or the free energy landscapes and thereby may remain appropriate in situations where the landscape is rough on the thermal energy scale and/or entropic effects related to the width of the reaction channels matter. Instead of using constrained sampling in hyperplanes as in the original FTS, the new method calculates the principal curve via sampling in the Voronoi tessellation whose generating points are the discretization points along this curve. As shown here, this modification results in greater algorithmic simplicity. As a by-product, it also gives the free energy associated with the Voronoi tessellation. The new method can be applied both in the original Cartesian space of the system or in a set of collective variables. We illustrate FTS on test-case examples and apply it to the study of conformational transitions of the nitrogen regulatory protein C receiver domain using an elastic network model and to the isomerization of solvated alanine dipeptide.

Energy aware path planning in complex four dimensional environments

NASA Astrophysics Data System (ADS)

Chakrabarty, Anjan

This dissertation addresses the problem of energy-aware path planning for small autonomous vehicles. While small autonomous vehicles can perform missions that are too risky (or infeasible) for larger vehicles, the missions are limited by the amount of energy that can be carried on board the vehicle. Path planning techniques that either minimize energy consumption or exploit energy available in the environment can thus increase range and endurance. Path planning is complicated by significant spatial (and potentially temporal) variations in the environment. While the main focus is on autonomous aircraft, this research also addresses autonomous ground vehicles. Range and endurance of small unmanned aerial vehicles (UAVs) can be greatly improved by utilizing energy from the atmosphere. Wind can be exploited to minimize energy consumption of a small UAV. But wind, like any other atmospheric component , is a space and time varying phenomenon. To effectively use wind for long range missions, both exploration and exploitation of wind is critical. This research presents a kinematics based tree algorithm which efficiently handles the four dimensional (three spatial and time) path planning problem. The Kinematic Tree algorithm provides a sequence of waypoints, airspeeds, heading and bank angle commands for each segment of the path. The planner is shown to be resolution complete and computationally efficient. Global optimality of the cost function cannot be claimed, as energy is gained from the atmosphere, making the cost function inadmissible. However the Kinematic Tree is shown to be optimal up to resolution if the cost function is admissible. Simulation results show the efficacy of this planning method for a glider in complex real wind data. Simulation results verify that the planner is able to extract energy from the atmosphere enabling long range missions. The Kinematic Tree planning framework, developed to minimize energy consumption of UAVs, is applied for path planning in ground robots. In traditional path planning problem the focus is on obstacle avoidance and navigation. The optimal Kinematic Tree algorithm named Kinematic Tree* is shown to find optimal paths to reach the destination while avoiding obstacles. A more challenging path planning scenario arises for planning in complex terrain. This research shows how the Kinematic Tree* algorithm can be extended to find minimum energy paths for a ground vehicle in difficult mountainous terrain.

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.

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

Reister, D.B.; Lenhart, S.M.

Recent theoretical results have completely solved the problem of determining the minimum length path for a vehicle with a minimum turning radius moving from an initial configuration to a final configuration. Time optimal paths for a constant speed vehicle are a subset of the minimum length paths. This paper uses the Pontryagin maximum principle to find time optimal paths for a constant speed vehicle. The time optimal paths consist of sequences of axes of circles and straight lines. The maximum principle introduces concepts (dual variables, bang-bang solutions, singular solutions, and transversality conditions) that provide important insight into the nature ofmore » the time optimal paths. We explore the properties of the optimal paths and present some experimental results for a mobile robot following an optimal path.« less

Time optimal paths for high speed maneuvering

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

Reister, D.B.; Lenhart, S.M.

1993-01-01

Recent theoretical results have completely solved the problem of determining the minimum length path for a vehicle with a minimum turning radius moving from an initial configuration to a final configuration. Time optimal paths for a constant speed vehicle are a subset of the minimum length paths. This paper uses the Pontryagin maximum principle to find time optimal paths for a constant speed vehicle. The time optimal paths consist of sequences of axes of circles and straight lines. The maximum principle introduces concepts (dual variables, bang-bang solutions, singular solutions, and transversality conditions) that provide important insight into the nature ofmore » the time optimal paths. We explore the properties of the optimal paths and present some experimental results for a mobile robot following an optimal path.« less

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.

New High Gain Target Design for a Laser Fusion Power Plant

DTIC Science & Technology

2000-06-07

target with a minimum energy gain, about 100. Demonstration of ignition or low gain is only important for fusion energy if it leads into a target concept...nonlinear saturation of these instabilities. Our approach is to try to avoid them. 4. A Development Path to Fusion Energy The laser and target concept...on the exact date required to develop fusion energy , it would be worthwhile for a power plant development program to provide enough time and funds

Mobility based multicast routing in wireless mesh networks

NASA Astrophysics Data System (ADS)

Jain, Sanjeev; Tripathi, Vijay S.; Tiwari, Sudarshan

2013-01-01

There exist two fundamental approaches to multicast routing namely minimum cost trees and shortest path trees. The (MCT's) minimum cost tree is one which connects receiver and sources by providing a minimum number of transmissions (MNTs) the MNTs approach is generally used for energy constraint sensor and mobile ad hoc networks. In this paper we have considered node mobility and try to find out simulation based comparison of the (SPT's) shortest path tree, (MST's) minimum steiner trees and minimum number of transmission trees in wireless mesh networks by using the performance metrics like as an end to end delay, average jitter, throughput and packet delivery ratio, average unicast packet delivery ratio, etc. We have also evaluated multicast performance in the small and large wireless mesh networks. In case of multicast performance in the small networks we have found that when the traffic load is moderate or high the SPTs outperform the MSTs and MNTs in all cases. The SPTs have lowest end to end delay and average jitter in almost all cases. In case of multicast performance in the large network we have seen that the MSTs provide minimum total edge cost and minimum number of transmissions. We have also found that the one drawback of SPTs, when the group size is large and rate of multicast sending is high SPTs causes more packet losses to other flows as MCTs.

Voltage scheduling for low power/energy

NASA Astrophysics Data System (ADS)

Manzak, Ali

2001-07-01

Power considerations have become an increasingly dominant factor in the design of both portable and desk-top systems. An effective way to reduce power consumption is to lower the supply voltage since voltage is quadratically related to power. This dissertation considers the problem of lowering the supply voltage at (i) the system level and at (ii) the behavioral level. At the system level, the voltage of the variable voltage processor is dynamically changed with the work load. Processors with limited sized buffers as well as those with very large buffers are considered. Given the task arrival times, deadline times, execution times, periods and switching activities, task scheduling algorithms that minimize energy or peak power are developed for the processors equipped with very large buffers. A relation between the operating voltages of the tasks for minimum energy/power is determined using the Lagrange multiplier method, and an iterative algorithm that utilizes this relation is developed. Experimental results show that the voltage assignment obtained by the proposed algorithm is very close (0.1% error) to that of the optimal energy assignment and the optimal peak power (1% error) assignment. Next, on-line and off-fine minimum energy task scheduling algorithms are developed for processors with limited sized buffers. These algorithms have polynomial time complexity and present optimal (off-line) and close-to-optimal (on-line) solutions. A procedure to calculate the minimum buffer size given information about the size of the task (maximum, minimum), execution time (best case, worst case) and deadlines is also presented. At the behavioral level, resources operating at multiple voltages are used to minimize power while maintaining the throughput. Such a scheme has the advantage of allowing modules on the critical paths to be assigned to the highest voltage levels (thus meeting the required timing constraints) while allowing modules on non-critical paths to be assigned to lower voltage levels (thus reducing the power consumption). A polynomial time resource and latency constrained scheduling algorithm is developed to distribute the available slack among the nodes such that power consumption is minimum. The algorithm is iterative and utilizes the slack based on the Lagrange multiplier method.

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.

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.

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.

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.

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

Direction-dependent force-induced dissociation dynamics of an entropic-driven lock-and-key assembly.

PubMed

Chen, Yen-Fu; Chen, Hsuan-Yi; Sheng, Yu-Jane; Tsao, Heng-Kwong

2017-09-01

The unbinding dynamics of a nanosized sphere-and-cavity assembly under the pulling of constant force and constant loading rate is explored by dissipative particle dynamics simulations. The formation of this matched lock-and-key pair in a polymer solution is driven by the depletion attraction. The two-dimensional free energy landscape U(x,z) associated with this assembly is constructed. Our results indicate that the unbinding pathway along the orientation of the assembly is unfavorable due to the relatively high energy barrier compared to that along the tortuous minimum path whose energy barrier is not high. It is also found that the dissociation rate depends on the direction of the external force (θ) with respect to the assembly orientation. The presence of the force component perpendicular to the assembly orientation can reduce the bond lifetime significantly by driving the key particle to approach the minimum path. Moreover, the dissociation dynamics can be facilitated even by a pushing force compared to the spontaneous dissociation (without forces). To elucidate the effective pathway under pulling, the escaping position is analyzed and its mean direction with respect to the assembly orientation rises generally with increasing θ, revealing that the presence of the force component along the minimum pathway is helpful. The importance of the direction of the external pulling has been demonstrated in our simple system. Therefore, this effect should be considered in more complicated unbinding experiments.

Direction-dependent force-induced dissociation dynamics of an entropic-driven lock-and-key assembly

NASA Astrophysics Data System (ADS)

Chen, Yen-Fu; Chen, Hsuan-Yi; Sheng, Yu-Jane; Tsao, Heng-Kwong

2017-09-01

The unbinding dynamics of a nanosized sphere-and-cavity assembly under the pulling of constant force and constant loading rate is explored by dissipative particle dynamics simulations. The formation of this matched lock-and-key pair in a polymer solution is driven by the depletion attraction. The two-dimensional free energy landscape U (x ,z ) associated with this assembly is constructed. Our results indicate that the unbinding pathway along the orientation of the assembly is unfavorable due to the relatively high energy barrier compared to that along the tortuous minimum path whose energy barrier is not high. It is also found that the dissociation rate depends on the direction of the external force (θ ) with respect to the assembly orientation. The presence of the force component perpendicular to the assembly orientation can reduce the bond lifetime significantly by driving the key particle to approach the minimum path. Moreover, the dissociation dynamics can be facilitated even by a pushing force compared to the spontaneous dissociation (without forces). To elucidate the effective pathway under pulling, the escaping position is analyzed and its mean direction with respect to the assembly orientation rises generally with increasing θ , revealing that the presence of the force component along the minimum pathway is helpful. The importance of the direction of the external pulling has been demonstrated in our simple system. Therefore, this effect should be considered in more complicated unbinding experiments.

Consistent force field modeling of matrix isolated molecules. V. Minimum energy path potential to the conformer conversion of 1,2-difluoroethane: Ar 364, ab initio calculation of electric multipole moments and electric polarization contribution to the conversion barrier

NASA Astrophysics Data System (ADS)

Gunde, R.; Ha, T.-K.; Günthard, H. H.

1990-08-01

In this paper results of consistent force field modeling (CFF) of the potential function to conversion of the gauche (g) to the trans (t) conformer of 1,2-difluoroethane (DFE) isolated in an argon matrix will be reported. Starting point are locally stable configurations gDFE:Ar 364 (defect GH1) and tDFE:Ar 364 (TH1) obtained in previous work from CFF modeling of a cube shaped Ar 364 fragment containing one DFE molecule in its center. Using the dihedral angle of DFE as an independent parameter the minimum energy path of the conversion process gDFE:Ar 364→tDFE:Ar 364 will be determined by CFF energy minimization. Determination of the minimum energy path is found to require large numbers of energy minimization steps and to lead to a rather complicated motion of the molecule with respect to the crystal fragment. Surprisingly the molecule-matrix interactions lead to a reduction of the g-t barrier by ≈500 cal/mol and to a stabilization of the trans species by ≈500 cal/mol. This finding is a consequence of a delicate interplay of matrix-molecule and matrix-matrix interactions. Calculation of the electric polarization energy (induced dipole-first-order polarization approximation) is based on extended ab initio calculations of dipole and quadrupole moments and a bond polarizability estimate of the first-order polarizability of DFE as a function of the internal rotation angle, on Fourier expansion of multipole components and use of symmetry for reduction of the order of the linear system defining the (self-consistent) induced dipole moments of all Ar atoms. Electric polarization is found to alter the potential function of the conversion process in a profound way: the g-t barrier and the t-g energy difference are increased to ≈3000 cal/mol and to ≈1500 cal/mol respectively (≈2500 and ≈530 cal/mol respectively for free DFE). Further applications of the technique developed in this work to related problems of matrix isolated molecules, e.g., vibrational matrix shifts will be discussed.

Equilibrium paths of an imperfect plate with respect to its aspect ratio

NASA Astrophysics Data System (ADS)

Psotny, Martin

2017-07-01

The stability analysis of a rectangular plate loaded in compression is presented, a specialized code based on FEM has been created. Special finite element with 48 degrees of freedom has been used for analysis. The nonlinear finite element method equations are derived from the variational principle of minimum of total potential energy. To trace the complete nonlinear equilibrium paths, the Newton-Raphson iteration algorithm is used, load versus displacement control was changed during the calculation process. The peculiarities of the effects of the initial imperfections on the load-deflection paths are investigated with respect to aspect ratio of the plate. Special attention is paid to the influence of imperfections on the post-critical buckling mode.

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.

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.

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.

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.

Optimal impulsive time-fixed orbital rendezvous and interception with path constraints

NASA Technical Reports Server (NTRS)

Taur, D.-R.; Prussing, J. E.; Coverstone-Carroll, V.

1990-01-01

Minimum-fuel, impulsive, time-fixed solutions are obtained for the problem of orbital rendezvous and interception with interior path constraints. Transfers between coplanar circular orbits in an inverse-square gravitational field are considered, subject to a circular path constraint representing a minimum or maximum permissible orbital radius. Primer vector theory is extended to incorporate path constraints. The optimal number of impulses, their times and positions, and the presence of initial or final coasting arcs are determined. The existence of constraint boundary arcs and boundary points is investigated as well as the optimality of a class of singular arc solutions. To illustrate the complexities introduced by path constraints, an analysis is made of optimal rendezvous in field-free space subject to a minimum radius constraint.

Elastic strain relaxation in interfacial dislocation patterns: I. A parametric energy-based framework

NASA Astrophysics Data System (ADS)

Vattré, A.

2017-08-01

A parametric energy-based framework is developed to describe the elastic strain relaxation of interface dislocations. By means of the Stroh sextic formalism with a Fourier series technique, the proposed approach couples the classical anisotropic elasticity theory with surface/interface stress and elasticity properties in heterogeneous interface-dominated materials. For any semicoherent interface of interest, the strain energy landscape is computed using the persistent elastic fields produced by infinitely periodic hexagonal-shaped dislocation configurations with planar three-fold nodes. A finite element based procedure combined with the conjugate gradient and nudged elastic band methods is applied to determine the minimum-energy paths for which the pre-computed energy landscapes yield to elastically favorable dislocation reactions. Several applications on the Au/Cu heterosystems are given. The simple and limiting case of a single set of infinitely periodic dislocations is introduced to determine exact closed-form expressions for stresses. The second limiting case of the pure (010) Au/Cu heterophase interfaces containing two crossing sets of straight dislocations investigates the effects due to the non-classical boundary conditions on the stress distributions, including separate and appropriate constitutive relations at semicoherent interfaces and free surfaces. Using the quantized Frank-Bilby equation, it is shown that the elastic strain landscape exhibits intrinsic dislocation configurations for which the junction formation is energetically unfavorable. On the other hand, the mismatched (111) Au/Cu system gives rise to the existence of a minimum-energy path where the fully strain-relaxed equilibrium and non-regular intrinsic hexagonal-shaped dislocation rearrangement is accompanied by a significant removal of the short-range elastic energy.

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.

47 CFR 101.143 - Minimum path length requirements.

Code of Federal Regulations, 2011 CFR

2011-10-01

... SERVICES FIXED MICROWAVE SERVICES Technical Standards § 101.143 Minimum path length requirements. (a) The... carrier fixed point-to-point microwave services must equal or exceed the value set forth in the table...

47 CFR 101.143 - Minimum path length requirements.

Code of Federal Regulations, 2012 CFR

2012-10-01

... SERVICES FIXED MICROWAVE SERVICES Technical Standards § 101.143 Minimum path length requirements. (a) The... carrier fixed point-to-point microwave services must equal or exceed the value set forth in the table...

47 CFR 101.143 - Minimum path length requirements.

Code of Federal Regulations, 2014 CFR

2014-10-01

... SERVICES FIXED MICROWAVE SERVICES Technical Standards § 101.143 Minimum path length requirements. (a) The... carrier fixed point-to-point microwave services must equal or exceed the value set forth in the table...

47 CFR 101.143 - Minimum path length requirements.

Code of Federal Regulations, 2010 CFR

2010-10-01

... SERVICES FIXED MICROWAVE SERVICES Technical Standards § 101.143 Minimum path length requirements. (a) The... carrier fixed point-to-point microwave services must equal or exceed the value set forth in the table...

47 CFR 101.143 - Minimum path length requirements.

Code of Federal Regulations, 2013 CFR

2013-10-01

... SERVICES FIXED MICROWAVE SERVICES Technical Standards § 101.143 Minimum path length requirements. (a) The... carrier fixed point-to-point microwave services must equal or exceed the value set forth in the table...

Lung fissure detection in CT images using global minimal paths

NASA Astrophysics Data System (ADS)

Appia, Vikram; Patil, Uday; Das, Bipul

2010-03-01

Pulmonary fissures separate human lungs into five distinct regions called lobes. Detection of fissure is essential for localization of the lobar distribution of lung diseases, surgical planning and follow-up. Treatment planning also requires calculation of the lobe volume. This volume estimation mandates accurate segmentation of the fissures. Presence of other structures (like vessels) near the fissure, along with its high variational probability in terms of position, shape etc. makes the lobe segmentation a challenging task. Also, false incomplete fissures and occurrence of diseases add to the complications of fissure detection. In this paper, we propose a semi-automated fissure segmentation algorithm using a minimal path approach on CT images. An energy function is defined such that the path integral over the fissure is the global minimum. Based on a few user defined points on a single slice of the CT image, the proposed algorithm minimizes a 2D energy function on the sagital slice computed using (a) intensity (b) distance of the vasculature, (c) curvature in 2D, (d) continuity in 3D. The fissure is the infimum energy path between a representative point on the fissure and nearest lung boundary point in this energy domain. The algorithm has been tested on 10 CT volume datasets acquired from GE scanners at multiple clinical sites. The datasets span through different pathological conditions and varying imaging artifacts.

Design and Analysis of Optimal Ascent Trajectories for Stratospheric Airships

NASA Astrophysics Data System (ADS)

Mueller, Joseph Bernard

Stratospheric airships are lighter-than-air vehicles that have the potential to provide a long-duration airborne presence at altitudes of 18-22 km. Designed to operate on solar power in the calm portion of the lower stratosphere and above all regulated air traffic and cloud cover, these vehicles represent an emerging platform that resides between conventional aircraft and satellites. A particular challenge for airship operation is the planning of ascent trajectories, as the slow moving vehicle must traverse the high wind region of the jet stream. Due to large changes in wind speed and direction across altitude and the susceptibility of airship motion to wind, the trajectory must be carefully planned, preferably optimized, in order to ensure that the desired station be reached within acceptable performance bounds of flight time and energy consumption. This thesis develops optimal ascent trajectories for stratospheric airships, examines the structure and sensitivity of these solutions, and presents a strategy for onboard guidance. Optimal ascent trajectories are developed that utilize wind energy to achieve minimum-time and minimum-energy flights. The airship is represented by a three-dimensional point mass model, and the equations of motion include aerodynamic lift and drag, vectored thrust, added mass effects, and accelerations due to mass flow rate, wind rates, and Earth rotation. A representative wind profile is developed based on historical meteorological data and measurements. Trajectory optimization is performed by first defining an optimal control problem with both terminal and path constraints, then using direct transcription to develop an approximate nonlinear parameter optimization problem of finite dimension. Optimal ascent trajectories are determined using SNOPT for a variety of upwind, downwind, and crosswind launch locations. Results of extensive optimization solutions illustrate definitive patterns in the ascent path for minimum time flights across varying launch locations, and show that significant energy savings can be realized with minimum-energy flights, compared to minimum-time time flights, given small increases in flight time. The performance of the optimal trajectories are then studied with respect to solar energy production during ascent, as well as sensitivity of the solutions to small changes in drag coefficient and wind model parameters. Results of solar power model simulations indicate that solar energy is sufficient to power ascent flights, but that significant energy loss can occur for certain types of trajectories. Sensitivity to the drag and wind model is approximated through numerical simulations, showing that optimal solutions change gradually with respect to changing wind and drag parameters and providing deeper insight into the characteristics of optimal airship flights. Finally, alternative methods are developed to generate near-optimal ascent trajectories in a manner suitable for onboard implementation. The structures and characteristics of previously developed minimum-time and minimum-energy ascent trajectories are used to construct simplified trajectory models, which are efficiently solved in a smaller numerical optimization problem. Comparison of these alternative solutions to the original SNOPT solutions show excellent agreement, suggesting the alternate formulations are an effective means to develop near-optimal solutions in an onboard setting.

New Polyazine-Bridged RuII,RhIII and RuII,RhI Supramolecular Photocatalysts for Water Reduction to Hydrogen Applicable for Solar Energy Conversion and Mechanistic Investigation of the Photocatalytic Cycle

NASA Astrophysics Data System (ADS)

Zhou, Rongwei

Underwater gliders are robust and long endurance ocean sampling platforms that are increasingly being deployed in coastal regions. This new environment is characterized by shallow waters and significant currents that can challenge the mobility of these efficient (but traditionally slow moving) vehicles. This dissertation aims to improve the performance of shallow water underwater gliders through path planning. The path planning problem is formulated for a dynamic particle (or "kinematic car") model. The objective is to identify the path which satisfies specified boundary conditions and minimizes a particular cost. Several cost functions are considered. The problem is addressed using optimal control theory. The length scales of interest for path planning are within a few turn radii. First, an approach is developed for planning minimum-time paths, for a fixed speed glider, that are sub-optimal but are guaranteed to be feasible in the presence of unknown time-varying currents. Next the minimum-time problem for a glider with speed controls, that may vary between the stall speed and the maximum speed, is solved. Last, optimal paths that minimize change in depth (equivalently, maximize range) are investigated. Recognizing that path planning alone cannot overcome all of the challenges associated with significant currents and shallow waters, the design of a novel underwater glider with improved capabilities is explored. A glider with a pneumatic buoyancy engine (allowing large, rapid buoyancy changes) and a cylindrical moving mass mechanism (generating large pitch and roll moments) is designed, manufactured, and tested to demonstrate potential improvements in speed and maneuverability.

A Minimum Path Algorithm Among 3D-Polyhedral Objects

NASA Astrophysics Data System (ADS)

Yeltekin, Aysin

1989-03-01

In this work we introduce a minimum path theorem for 3D case. We also develop an algorithm based on the theorem we prove. The algorithm will be implemented on the software package we develop using C language. The theorem we introduce states that; "Given the initial point I, final point F and S be the set of finite number of static obstacles then an optimal path P from I to F, such that PA S = 0 is composed of straight line segments which are perpendicular to the edge segments of the objects." We prove the theorem as well as we develop the following algorithm depending on the theorem to find the minimum path among 3D-polyhedral objects. The algorithm generates the point Qi on edge ei such that at Qi one can find the line which is perpendicular to the edge and the IF line. The algorithm iteratively provides a new set of initial points from Qi and exploits all possible paths. Then the algorithm chooses the minimum path among the possible ones. The flowchart of the program as well as the examination of its numerical properties are included.

Atmospheric reaction of Cl + methacrolein: a theoretical study on the mechanism, and pressure- and temperature-dependent rate constants.

PubMed

Sun, Cuihong; Xu, Baoen; Zhang, Shaowen

2014-05-22

Methacrolein is a major degradation product of isoprene, the reaction of methacrolein with Cl atoms may play some roles in the degradation of isoprene where these species are relatively abundant. However, the energetics and kinetics of this reaction, which govern the reaction branching, are still not well understood so far. In the present study, two-dimensional potential energy surfaces were constructed to analyze the minimum energy path of the barrierless addition process between Cl and the C═C double bond of methacrolein, which reveals that the terminal addition intermediate is directly formed from the addition reaction. The terminal addition intermediate can further yield different products among which the reaction paths abstracting the aldehyde hydrogen atom and the methyl hydrogen atom are dominant reaction exits. The minimum reaction path for the direct aldehydic hydrogen atom abstraction is also obtained. The reaction kinetics was calculated by the variational transition state theory in conjunction with the master equation method. From the theoretical model we predicted that the overall rate constant of the Cl + methacrolein reaction at 297 K and atmospheric pressure is koverall = 2.3× 10(-10) cm(3) molecule(-1) s(-1), and the branching ratio of the aldehydic hydrogen abstraction is about 12%. The reaction is pressure dependent at P < 10 Torr with the high pressure limit at about 100 Torr. The calculated results could well account for the experimental observations.

Tunneling splitting in double-proton transfer: direct diagonalization results for porphycene.

PubMed

Smedarchina, Zorka; Siebrand, Willem; Fernández-Ramos, Antonio

2014-11-07

Zero-point and excited level splittings due to double-proton tunneling are calculated for porphycene and the results are compared with experiment. The calculation makes use of a multidimensional imaginary-mode Hamiltonian, diagonalized directly by an effective reduction of its dimensionality. Porphycene has a complex potential energy surface with nine stationary configurations that allow a variety of tunneling paths, many of which include classically accessible regions. A symmetry-based approach is used to show that the zero-point level, although located above the cis minimum, corresponds to concerted tunneling along a direct trans - trans path; a corresponding cis - cis path is predicted at higher energy. This supports the conclusion of a previous paper [Z. Smedarchina, W. Siebrand, and A. Fernández-Ramos, J. Chem. Phys. 127, 174513 (2007)] based on the instanton approach to a model Hamiltonian of correlated double-proton transfer. A multidimensional tunneling Hamiltonian is then generated, based on a double-minimum potential along the coordinate of concerted proton motion, which is newly evaluated at the RI-CC2/cc-pVTZ level of theory. To make it suitable for diagonalization, its dimensionality is reduced by treating fast weakly coupled modes in the adiabatic approximation. This results in a coordinate-dependent mass of tunneling, which is included in a unique Hermitian form into the kinetic energy operator. The reduced Hamiltonian contains three symmetric and one antisymmetric mode coupled to the tunneling mode and is diagonalized by a modified Jacobi-Davidson algorithm implemented in the Jadamilu software for sparse matrices. The results are in satisfactory agreement with the observed splitting of the zero-point level and several vibrational fundamentals after a partial reassignment, imposed by recently derived selection rules. They also agree well with instanton calculations based on the same Hamiltonian.

Equalizing secondary path effects using the periodicity of fMRI acoustic noise.

PubMed

Kannan, Govind; Milani, Ali A; Panahi, Issa; Briggs, Richard

2008-01-01

Non-minimum phase secondary path has a direct effect on achieving a desired noise attenuation level in active noise control (ANC) systems. The adaptive noise canceling filter is often a causal FIR filter which may not be able to sufficiently equalize the effect of a non-minimum phase secondary path, since in theory only a non-causal filter can equalize it. However a non-causal stable filter can be found to equalize the non-minimum phase effect of secondary path. Realization of non-causal stable filters requires knowledge of future values of input signal. In this paper we develop methods for equalizing the non-minimum phase property of the secondary path and improving the performance of an ANC system by exploiting the periodicity of fMRI acoustic noise. It has been shown that the scanner noise component is highly periodic and hence predictable which enables easy realization of non-causal filtering. Improvement in performance due to the proposed methods (with and without the equalizer) is shown for periodic fMRI acoustic noise.

Comparison between Mean Forces and Swarms-of-Trajectories String Methods.

PubMed

Maragliano, Luca; Roux, Benoît; Vanden-Eijnden, Eric

2014-02-11

The original formulation of the string method in collective variable space is compared with a recent variant called string method with swarms-of-trajectories. The assumptions made in the original method are revisited and the significance of the minimum free energy path (MFEP) is discussed in the context of reactive events. These assumptions are compared to those made in the string method with swarms-of-trajectories, and shown to be equivalent in a certain regime: in particular an expression for the path identified by the swarms-of-trajectories method is given and shown to be closely related to the MFEP. Finally, the algorithmic aspects of both methods are compared.

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

47 CFR 74.644 - Minimum path lengths for fixed links.

Code of Federal Regulations, 2013 CFR

2013-10-01

... fixed link must equal or exceed the value set forth in the table below or the EIRP must be reduced in...,990-7,125 17 12,200-13,250 5 Above 17,700 n/a (b) For paths shorter than those specified in the Table... = Maximum EIRP as set forth in the Table in § 74.636 of this part. A = Minimum path length from the Table...

47 CFR 74.644 - Minimum path lengths for fixed links.

Code of Federal Regulations, 2010 CFR

2010-10-01

... fixed link must equal or exceed the value set forth in the table below or the EIRP must be reduced in...,990-7,125 17 12,200-13,250 5 Above 17,700 n/a (b) For paths shorter than those specified in the Table... = Maximum EIRP as set forth in the Table in § 74.636 of this part. A = Minimum path length from the Table...

47 CFR 74.644 - Minimum path lengths for fixed links.

Code of Federal Regulations, 2012 CFR

2012-10-01

... fixed link must equal or exceed the value set forth in the table below or the EIRP must be reduced in...,990-7,125 17 12,200-13,250 5 Above 17,700 n/a (b) For paths shorter than those specified in the Table... = Maximum EIRP as set forth in the Table in § 74.636 of this part. A = Minimum path length from the Table...

47 CFR 74.644 - Minimum path lengths for fixed links.

Code of Federal Regulations, 2014 CFR

2014-10-01

... fixed link must equal or exceed the value set forth in the table below or the EIRP must be reduced in...,990-7,125 17 12,200-13,250 5 Above 17,700 n/a (b) For paths shorter than those specified in the Table... = Maximum EIRP as set forth in the Table in § 74.636 of this part. A = Minimum path length from the Table...

47 CFR 74.644 - Minimum path lengths for fixed links.

Code of Federal Regulations, 2011 CFR

2011-10-01

... fixed link must equal or exceed the value set forth in the table below or the EIRP must be reduced in...,990-7,125 17 12,200-13,250 5 Above 17,700 n/a (b) For paths shorter than those specified in the Table... = Maximum EIRP as set forth in the Table in § 74.636 of this part. A = Minimum path length from the Table...

Dynamical mechanism in aero-engine gas path system using minimum spanning tree and detrended cross-correlation analysis

NASA Astrophysics Data System (ADS)

Dong, Keqiang; Zhang, Hong; Gao, You

2017-01-01

Identifying the mutual interaction in aero-engine gas path system is a crucial problem that facilitates the understanding of emerging structures in complex system. By employing the multiscale multifractal detrended cross-correlation analysis method to aero-engine gas path system, the cross-correlation characteristics between gas path system parameters are established. Further, we apply multiscale multifractal detrended cross-correlation distance matrix and minimum spanning tree to investigate the mutual interactions of gas path variables. The results can infer that the low-spool rotor speed (N1) and engine pressure ratio (EPR) are main gas path parameters. The application of proposed method contributes to promote our understanding of the internal mechanisms and structures of aero-engine dynamics.

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.

Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.

PubMed

Varandas, A J C

2011-05-28

The minimum energy path for isomerization of HO(3) has been explored in detail using accurate high-level ab initio methods and techniques for extrapolation to the complete basis set limit. In agreement with other reports, the best estimates from both valence-only and all-electron single-reference methods here utilized predict the minimum of the cis-HO(3) isomer to be deeper than the trans-HO(3) one. They also show that the energy varies by less than 1 kcal mol(-1) or so over the full isomerization path. A similar result is found from valence-only multireference configuration interaction calculations with the size-extensive Davidson correction and a correlation consistent triple-zeta basis, which predict the energy difference between the two isomers to be of only Δ = -0.1 kcal mol(-1). However, single-point multireference calculations carried out at the optimum triple-zeta geometry with basis sets of the correlation consistent family but cardinal numbers up to X = 6 lead upon a dual-level extrapolation to the complete basis set limit of Δ = (0.12 ± 0.05) kcal mol(-1). In turn, extrapolations with the all-electron single-reference coupled-cluster method including the perturbative triples correction yield values of Δ = -0.19 and -0.03 kcal mol(-1) when done from triple-quadruple and quadruple-quintuple zeta pairs with two basis sets of increasing quality, namely cc-cpVXZ and aug-cc-pVXZ. Yet, if added a value of 0.25 kcal mol(-1) that accounts for the effect of triple and perturbative quadruple excitations with the VTZ basis set, one obtains a coupled cluster estimate of Δ = (0.14 ± 0.08) kcal mol(-1). It is then shown for the first time from systematic ab initio calculations that the trans-HO(3) isomer is more stable than the cis one, in agreement with the available experimental evidence. Inclusion of the best reported zero-point energy difference (0.382 kcal mol(-1)) from multireference configuration interaction calculations enhances further the relative stability to ΔE(ZPE) = (0.51 ± 0.08) kcal mol(-1). A scheme is also suggested to model the full-dimensional isomerization potential-energy surface using a quadratic expansion that is parametrically represented by a Fourier analysis in the torsion angle. The method illustrated at the raw and complete basis-set limit coupled-cluster levels can provide a valuable tool for a future analysis of the available (incomplete thus far) experimental rovibrational data. This journal is © the Owner Societies 2011

Optimal symmetric flight with an intermediate vehicle model

NASA Technical Reports Server (NTRS)

Menon, P. K. A.; Kelley, H. J.; Cliff, E. M.

1983-01-01

Optimal flight in the vertical plane with a vehicle model intermediate in complexity between the point-mass and energy models is studied. Flight-path angle takes on the role of a control variable. Range-open problems feature subarcs of vertical flight and singular subarcs. The class of altitude-speed-range-time optimization problems with fuel expenditure unspecified is investigated and some interesting phenomena uncovered. The maximum-lift-to-drag glide appears as part of the family, final-time-open, with appropriate initial and terminal transient exceeding level-flight drag, some members exhibiting oscillations. Oscillatory paths generally fail the Jacobi test for durations exceeding a period and furnish a minimum only for short-duration problems.

Stochastic Formalism for Thermally Driven Distribution Frontier: A Nonempirical Approach to the Potential Escape Problem

NASA Astrophysics Data System (ADS)

Akashi, Ryosuke; Nagornov, Yuri S.

2018-06-01

We develop a non-empirical scheme to search for the minimum-energy escape paths from the minima of the potential surface to unknown saddle points nearby. A stochastic algorithm is constructed to move the walkers up the surface through the potential valleys. This method employs only the local gradient and diagonal part of the Hessian matrix of the potential. An application to a two-dimensional model potential is presented to demonstrate the successful finding of the paths to the saddle points. The present scheme could serve as a starting point toward first-principles simulation of rare events across the potential basins free from empirical collective variables.

Minimum-fuel, three-dimensional flight paths for jet transports

NASA Technical Reports Server (NTRS)

Neuman, F.; Kreindler, E.

1985-01-01

A number of studies dealing with fuel minimization are concerned with three-dimensional flight. However, only Neuman and Kreindler (1982) consider cases involving commercial jet transports. In the latter study, only the climb-out and descent portions of complete long-range flight paths below 10,000 ft altitude have been investigated. The present investigation is concerned with the computation of minimum-fuel nonturning and turning flight paths for climb-outs from 2000 to 10,000 ft for long-range flights (greater than 50 n mi), and for complete flight paths of lengths between 5 and 50 n mi.

Monopolar vortices as relative equilibria and their dissipative decay

NASA Astrophysics Data System (ADS)

Vandefliert, B. W.; Vangroesen, E. W. C.

1991-11-01

Families of confined rotating monopolar vortices are characterized using a variational formulation with the angular momentum as the driving force for confinement. The characterization for positive monopolar vortices given, can be extended to negative vortices or to vortices within a rotating frame of reference. Besides the uniform Kirchhoff paths, new branches of vorticity solutions are found restricting the dynamics to levelsets of both the angular momentum and the quadratic anisotropy. The rotation rate of the smooth vorticity structures depends on the vorticity profile. This is made perceptible by considering both minimum energy vortices and minimizing vortices, rotating counterclockwise and clockwise respectively. An approximation for the decay of the vortices due to dissipation is given in terms of the dissipation of the integrals in the inviscid system. This description enables us to consider dissipation of vortices without loss of confinement. The elliptical Kirchhoff patches are found to symmetrize into circular patches. The minimum energy vortices gradually diminish while expending their support, while the maximum energy vortices are unstable for the dissipative evolution.

Characterization of the Minimum Energy Path for the Reaction of Singlet Methylene with N2: The Role of Singlet Methylene in Prompt NO

NASA Technical Reports Server (NTRS)

Walch, Stephen P.

1995-01-01

We report calculations of the minimum energy pathways connecting CH2 + N2 to diazomethane and diazirine, for the rearrangement of diazirine to diazomethane, for the dissociation of diazirine to HCN2+H, and of diazomethane to CH2N+N. The calculations use Complete Active Space Self-Consistent Field (CASSCF) derivative methods to characterize the stationary points and Internally Contracted Configuration Interaction (ICCI) to determine the energetics. The calculations suggest a potential new source of prompt NO from the reaction CH2 with N2 to give diazirine, and subsequent reaction of diazirine with hydrogen abstracters to form doublet HCN2, which leads to HCN+N(S-4) on the previously studied CH+N2 surface. The calculations also predict accurate 0 K heats of formation of 77.7 kcal/mol and 68.0 kcal/mol for diazirine and diazomethane, respectively.

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.

Impulsive noise suppression in color images based on the geodesic digital paths

NASA Astrophysics Data System (ADS)

Smolka, Bogdan; Cyganek, Boguslaw

2015-02-01

In the paper a novel filtering design based on the concept of exploration of the pixel neighborhood by digital paths is presented. The paths start from the boundary of a filtering window and reach its center. The cost of transitions between adjacent pixels is defined in the hybrid spatial-color space. Then, an optimal path of minimum total cost, leading from pixels of the window's boundary to its center is determined. The cost of an optimal path serves as a degree of similarity of the central pixel to the samples from the local processing window. If a pixel is an outlier, then all the paths starting from the window's boundary will have high costs and the minimum one will also be high. The filter output is calculated as a weighted mean of the central pixel and an estimate constructed using the information on the minimum cost assigned to each image pixel. So, first the costs of optimal paths are used to build a smoothed image and in the second step the minimum cost of the central pixel is utilized for construction of the weights of a soft-switching scheme. The experiments performed on a set of standard color images, revealed that the efficiency of the proposed algorithm is superior to the state-of-the-art filtering techniques in terms of the objective restoration quality measures, especially for high noise contamination ratios. The proposed filter, due to its low computational complexity, can be applied for real time image denoising and also for the enhancement of video streams.

Elementary Mechanisms of Shear-Coupled Grain Boundary Migration

NASA Astrophysics Data System (ADS)

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

2013-06-01

A detailed theoretical study of the elementary mechanisms occurring during the shear-coupled grain boundary (GB) migration at low temperature is performed focusing on both the energetic and structural characteristics. The migration of a Σ13(320) GB in a copper bicrystal in response to external shear displacements is simulated using a semiempirical potential. The minimum energy path of the shear-coupled GB migration is computed using the nudge elastic band method. The GB migration occurs through the nucleation and motion of GB steps identified as disconnections. Energy barriers for the GB and disconnection migrations are evaluated.

Planning maximally smooth hand movements constrained to nonplanar workspaces.

PubMed

Liebermann, Dario G; Krasovsky, Tal; Berman, Sigal

2008-11-01

The article characterizes hand paths and speed profiles for movements performed in a nonplanar, 2-dimensional workspace (a hemisphere of constant curvature). The authors assessed endpoint kinematics (i.e., paths and speeds) under the minimum-jerk model assumptions and calculated minimal amplitude paths (geodesics) and the corresponding speed profiles. The authors also calculated hand speeds using the 2/3 power law. They then compared modeled results with the empirical observations. In all, 10 participants moved their hands forward and backward from a common starting position toward 3 targets located within a hemispheric workspace of small or large curvature. Comparisons of modeled observed differences using 2-way RM-ANOVAs showed that movement direction had no clear influence on hand kinetics (p < .05). Workspace curvature affected the hand paths, which seldom followed geodesic lines. Constraining the paths to different curvatures did not affect the hand speed profiles. Minimum-jerk speed profiles closely matched the observations and were superior to those predicted by 2/3 power law (p < .001). The authors conclude that speed and path cannot be unambiguously linked under the minimum-jerk assumption when individuals move the hand in a nonplanar 2-dimensional workspace. In such a case, the hands do not follow geodesic paths, but they preserve the speed profile, regardless of the geometric features of the workspace.

Structural properties and diffusion processes of the Cu 3Au (0 0 1) surface

NASA Astrophysics Data System (ADS)

Wang, Fang; Zhang, Jian-Min; Zhang, Yan; Ji, Vincent

2010-09-01

The surface relaxation and surface energy of both the mixed AuCu and pure Cu terminated Cu 3Au (0 0 1) surfaces are simulated and calculated by using the modified analytical embedded-atom method. We find that the mixed AuCu termination is energetically preferred over the pure Cu termination thereby the mono-vacancy diffusion is also investigated in the topmost few layers of the mixed AuCu terminated Cu 3Au (0 0 1) surface. In the mixed AuCu terminated surface the relaxed Au atoms are raised above Cu atoms for 0.13 Å in the topmost layer. All the surface atoms displace outwards, this effect occurs in the first three layers and changes the first two inter-layer spacing. For mono-vacancy migration in the first layer, the migration energies of Au and Cu mono-vacancy via two-type in-plane displace: the nearest neighbor jump (NNJ) and the second nearest neighbor jump (2NNJ), are calculated and the results show that the NNJ requires a much lower energy than 2NNJ. For the evolution of the energy requirements for successive nearest neighbor jumps (SNNJ) along three different paths: circularity, zigzag and beeline, we find that the circularity path is preferred over the other two paths due to its minimum energy barriers and final energies. In the second layer, the NN jumps in intra- and inter-layer of the Cu mono-vacancy are investigated. The calculated energy barriers and final energies show that the vacancy prefer jump up to a proximate Cu site. This replacement between the Cu vacancy in the second layer and Cu atom in the first layer is remunerative for the Au atoms enrichment in the topmost layer.

Minimum-Risk Path Finding by an Adaptive Amoebal Network

NASA Astrophysics Data System (ADS)

Nakagaki, Toshiyuki; Iima, Makoto; Ueda, Tetsuo; Nishiura, Yasumasa; Saigusa, Tetsu; Tero, Atsushi; Kobayashi, Ryo; Showalter, Kenneth

2007-08-01

When two food sources are presented to the slime mold Physarum in the dark, a thick tube for absorbing nutrients is formed that connects the food sources through the shortest route. When the light-avoiding organism is partially illuminated, however, the tube connecting the food sources follows a different route. Defining risk as the experimentally measurable rate of light-avoiding movement, the minimum-risk path is exhibited by the organism, determined by integrating along the path. A model for an adaptive-tube network is presented that is in good agreement with the experimental observations.

Thermomagnetic Stability in Pseudo Single Domain Grains

NASA Astrophysics Data System (ADS)

Nagy, Lesleis; Williams, Wyn; Muxworthy, Adrian; Fabian, Karl; Conbhuí, Pádraig Ó.

2016-04-01

The reliability of paleomagnetic remanences are well understood for fine grains of magnetite that are single-domain (SD, uniformly magnetized). In particular Néel's theory [1] outlined the thermal energies required to block and unblock magnetic remanences. This lead to determination of thermal stability for magnetization in fine grains as outlined in Pullaiah et. al. [2] and a comprehensive understanding of SD paleomagnetic recordings. It has been known for some time that single domain magnetite is possible only in the grain size range 30 - 80nm, which may only account for a small fraction of the grain size distribution in any rock sample. Indeed rocks are often dominated by grains in the pseudo single domain (PSD) size range, at approximately 80 - 1000nm. Toward the top end of this range multi-domain features begin to dominate. In order to determine thermomagnetic stability in PSD grains we need to identify the energy barriers between all possible pairs of local energy minima (LEM) domain states as a function of both temperature and grain size. We have attempted to do this using the nudged elastic band (NEB) method [3] which searches for minimum energy paths between any given pair of LEM states. Using this technique we have determined, for the first time, complete thermomagnetic stability curves for PSD magnetite. The work presented is at a preliminary stage. However it can be shown that PSD grains of magnetite with simple geometries (e.g. cubes or cuboctahedra) have very few low energy transition paths and the stability is likely to be similar to that observed for SD grains (as expected form experimental observations). The results will provide a basis for a much more rigorous understanding of the fidelity of paleomagnetic signals in assemblages of PSD grains and their ability to retain ancient recordings of the geomagnetic field. References: [1] Néel, Louis. "Théorie du traînage magnétique des ferromagnétiques en grains fins avec applications aux terres cuites." Ann. géophys 5.2 (1949): 99-136. [2] Pullaiah, G., et al. "Magnetization changes caused by burial and uplift." Earth and Planetary Science Letters 28.2 (1975): 133-143. [3] D. Sheppard, R. Terrell, and G. Henkelman, "Optimization methods for finding minimum energy paths", J. Chem. Phys. 128, 134106 (2008).

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.

The fcc - bcc structural transition: I. A band theoretical study for Li, K, Rb, Ca, Sr, and the transition metals Ti and V

NASA Astrophysics Data System (ADS)

Sliwko, V. L.; Mohn, P.; Schwarz, K.; Blaha, P.

1996-02-01

Employing a high-precision band structure method (FP LAPW - full potential linearized augmented plane wave) we calculate the total energy variation along the tetragonal distortion path connecting the body centred cubic (bcc) and the face centred cubic (fcc) structures. The total energy along this Bain transformation is calculated, varying c/a and volume, providing a first-principles energy surface which has two minima as a function of c/a. These are shallow and occur for the sp metals at the two cubic structures, while Ti (V) has a minimum at fcc (bcc) but a saddle point (i.e. a minimum in volume and a maximum with respect to c/a) at the other cubic structure. These features can be analysed in terms of an interplay between the Madelung contribution and the band energies. Our total energy results allow us to calculate the elastic constants 0953-8984/8/7/006/img1 and 0953-8984/8/7/006/img2 and to study the influence of pressure on the phase stability. These energy surfaces will be used in part II of this paper to investigate finite-temperature effects by mapping them to a Landau - Ginzburg expansion.

A density functional study on adsorption and dissociation of O 2 on Ir(1 0 0) surface

NASA Astrophysics Data System (ADS)

Erikat, I. A.; Hamad, B. A.; Khalifeh, J. M.

2011-06-01

The adsorption and the reaction barrier for the dissociation of O 2 on Ir(1 0 0) surface are studied using periodic self-consistent density functional theory (DFT) calculations. Dissociative adsorption is found to be energetically more favorable compared to molecular adsorption. Parallel approaches Prl1 and Prl2 on a hollow site with the same adsorption energy of -3.93 eV for both of them are found to have the most energetically preferred sites of adsorptions among all the studied cases. Hybridization between p-O 2 and d-metal orbitals is responsible for the dissociative adsorption. The minimum energy path is determined by using the nudge elastic band method (NEB). We found that the dissociation occurs immediately and very early in the dissociation path with a small activation barrier (0.26 eV), which means that molecular adsorption of O 2 on Ir(1 0 0) surface occurs at very low temperatures; this is consistent with previous experimental and theoretical studies on Ir surfaces.

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.

Quasi-static responses and variational principles in gradient plasticity

NASA Astrophysics Data System (ADS)

Nguyen, Quoc-Son

2016-12-01

Gradient models have been much discussed in the literature for the study of time-dependent or time-independent processes such as visco-plasticity, plasticity and damage. This paper is devoted to the theory of Standard Gradient Plasticity at small strain. A general and consistent mathematical description available for common time-independent behaviours is presented. Our attention is focussed on the derivation of general results such as the description of the governing equations for the global response and the derivation of related variational principles in terms of the energy and the dissipation potentials. It is shown that the quasi-static response under a loading path is a solution of an evolution variational inequality as in classical plasticity. The rate problem and the rate minimum principle are revisited. A time-discretization by the implicit scheme of the evolution equation leads to the increment problem. An increment of the response associated with a load increment is a solution of a variational inequality and satisfies also a minimum principle if the energy potential is convex. The increment minimum principle deals with stables solutions of the variational inequality. Some numerical methods are discussed in view of the numerical simulation of the quasi-static response.

Characterization of the Minimum Energy Path for the Reaction of Singlet Methylene with N2: The Role of Singlet Methylene in Prompt NO

NASA Technical Reports Server (NTRS)

Walch, Stephen P.

1995-01-01

We report calculations of the minimum energy pathways connecting (1)CH2+N2 to diazomethane and diazirine, for the rearrangement of diazirine to diazomethane, for the dissociation of diazirine to HCN2+H, and of diazomethane to CH2N+N. The calculations use complete active space self-consistent field (CASSCF) derivative methods to characterize the stationary points and internally contracted configuration interaction (ICCI) to determine the energetics. The calculations suggest a potential new source of prompt NO from the reaction of (1)CH2 with N2 to give diazirine, and subsequent reaction of diazirine with hydrogen abstracters to form doublet HCN2, which leads to HCN+N(S-4) on the previously studied CH+N2 Surface. The calculations also predict accurate 0 K heats of formation of 77.7 kcal/mol and 68.0 kcal/mol for diazirine and diazomethane, respectively.

Three Essays In and Tests of Theoretical Urban Economics

NASA Astrophysics Data System (ADS)

Zhao, Weihua

This dissertation consists of three essays on urban economics. The three essays are related to urban spatial structure change, energy consumption, greenhouse gas emissions, and housing redevelopment. Chapter 1 answers the question: Does the classic Standard Urban Model still describe the growth of cities? Chapter 2 derives the implications of telework on urban spatial structure, energy consumption, and greenhouse gas emissions. Chapter 3 investigates the long run effects of minimum lot size zoning on neighborhood redevelopment. Chapter 1 identifies a new implication of the classic Standard Urban Model, the "unitary elasticity property (UEP)", which is the sum of the elasticity of central density and the elasticity of land area with respect to population change is approximately equal to unity. When this implication of the SUM is tested, it fits US cities fairly well. Further analysis demonstrates that topographic barriers and age of housing stock are the key factors explaining deviation from the UEP. Chapter 2 develops a numerical urban simulation model with households that are able to telework to investigate the urban form, congestion, energy consumption and greenhouse gas emission implications of telework. Simulation results suggest that by reducing transportation costs, telework causes sprawl, with associated longer commutes and consumption of larger homes, both of which increase energy consumption. Overall effects depend on who captures the gains from telework (workers versus firms), urban land use regulation such as height limits or greenbelts, and the fraction of workers participating in telework. The net effects of telework on energy use and GHG emissions are generally negligible. Chapter 3 applies dynamic programming to investigate the long run effects of minimum lot size zoning on neighborhood redevelopment. With numerical simulation, comparative dynamic results show that minimum lot size zoning can delay initial land conversion and slow down demolition and housing redevelopment. Initially, minimum lot size zoning is not binding. However, as city grows, it becomes binding and can effectively distort housing supply. It can lower both floor area ratio and residential density, and reduce aggregate housing supply. Overall, minimum lot size zoning can stabilize the path of structure/land ratios, housing service levels, structure density, and housing prices. In addition, minimum lot size zoning provides more incentive for developer to maintain the building, slow structure deterioration, and raise the minimum level of housing services provided over the life cycle of development.

Dynamic compression and volatile release of carbonates

NASA Technical Reports Server (NTRS)

Tyburczy, J. A.; Ahrens, T. J.

1984-01-01

Particle velocity profiles upon shock compression and isentropic releases were measured for polycrystalline calcite. The Solenhofen limestone release paths lie, close to the Hugoniot. Calcite 3 to 2 transition, upon release, was observed, but rarefaction shocks were not detected. The equation of state is used to predict the fraction of material devolatilized upon isentropic release as a function of shock pressure. The effect of ambient partial pressure of CO2 on the calculations is demonstrated and considered in models of atmospheric evolution by impact induced mineral devolatilization. The radiative characteristics of shocked calcite indicate that localization of thermal energy occurs under shock compression. Shock entropy calculations result in a minimum estimate of 90% devolatilization upon complete release from 10 GPa. Isentropic release paths from calculated continuum Hugoniot temperatures cross into the CaO (solid) + CO2 (vapor) field at improbably low pressures. It is found that release paths from measured shock temperatures cross into the melt plus vapor field at pressures greater than .5 GPa, which suggests that devolatilization is initiated at the shear banding sites.

Optimum flight paths of turbojet aircraft

NASA Technical Reports Server (NTRS)

Miele, Angelo

1955-01-01

The climb of turbojet aircraft is analyzed and discussed including the accelerations. Three particular flight performances are examined: minimum time of climb, climb with minimum fuel consumption, and steepest climb. The theoretical results obtained from a previous study are put in a form that is suitable for application on the following simplifying assumptions: the Mach number is considered an independent variable instead of the velocity; the variations of the airplane mass due to fuel consumption are disregarded; the airplane polar is assumed to be parabolic; the path curvatures and the squares of the path angles are disregarded in the projection of the equation of motion on the normal to the path; lastly, an ideal turbojet with performance independent of the velocity is involved. The optimum Mach number for each flight condition is obtained from the solution of a sixth order equation in which the coefficients are functions of two fundamental parameters: the ratio of minimum drag in level flight to the thrust and the Mach number which represents the flight at constant altitude and maximum lift-drag ratio.

An avionics sensitivity study. Volume 1: Operational considerations

NASA Technical Reports Server (NTRS)

Scott, R. W.; Mcconkey, E. D.

1976-01-01

Equipment and operational concepts affecting aircraft in the terminal area are reported. Curved approach applications and modified climb and descent procedures for minimum fuel consumption are considered. The curved approach study involves the application of MLS guidance to enable execution of the current visual approach to Washington National Airport under instrument flight conditions. The operational significance and the flight path control requirements involved in the application of curved approach paths to this situation are considered. Alternative flight path control regimes are considered to achieve minimum fuel consumption subject to constraints related to air traffic control requirements, flight crew and passenger reactions, and airframe and powerplant limitations.

Bayes Node Energy Polynomial Distribution to Improve Routing in Wireless Sensor Network

PubMed Central

Palanisamy, Thirumoorthy; Krishnasamy, Karthikeyan N.

2015-01-01

Wireless Sensor Network monitor and control the physical world via large number of small, low-priced sensor nodes. Existing method on Wireless Sensor Network (WSN) presented sensed data communication through continuous data collection resulting in higher delay and energy consumption. To conquer the routing issue and reduce energy drain rate, Bayes Node Energy and Polynomial Distribution (BNEPD) technique is introduced with energy aware routing in the wireless sensor network. The Bayes Node Energy Distribution initially distributes the sensor nodes that detect an object of similar event (i.e., temperature, pressure, flow) into specific regions with the application of Bayes rule. The object detection of similar events is accomplished based on the bayes probabilities and is sent to the sink node resulting in minimizing the energy consumption. Next, the Polynomial Regression Function is applied to the target object of similar events considered for different sensors are combined. They are based on the minimum and maximum value of object events and are transferred to the sink node. Finally, the Poly Distribute algorithm effectively distributes the sensor nodes. The energy efficient routing path for each sensor nodes are created by data aggregation at the sink based on polynomial regression function which reduces the energy drain rate with minimum communication overhead. Experimental performance is evaluated using Dodgers Loop Sensor Data Set from UCI repository. Simulation results show that the proposed distribution algorithm significantly reduce the node energy drain rate and ensure fairness among different users reducing the communication overhead. PMID:26426701

Bayes Node Energy Polynomial Distribution to Improve Routing in Wireless Sensor Network.

PubMed

Palanisamy, Thirumoorthy; Krishnasamy, Karthikeyan N

2015-01-01

Wireless Sensor Network monitor and control the physical world via large number of small, low-priced sensor nodes. Existing method on Wireless Sensor Network (WSN) presented sensed data communication through continuous data collection resulting in higher delay and energy consumption. To conquer the routing issue and reduce energy drain rate, Bayes Node Energy and Polynomial Distribution (BNEPD) technique is introduced with energy aware routing in the wireless sensor network. The Bayes Node Energy Distribution initially distributes the sensor nodes that detect an object of similar event (i.e., temperature, pressure, flow) into specific regions with the application of Bayes rule. The object detection of similar events is accomplished based on the bayes probabilities and is sent to the sink node resulting in minimizing the energy consumption. Next, the Polynomial Regression Function is applied to the target object of similar events considered for different sensors are combined. They are based on the minimum and maximum value of object events and are transferred to the sink node. Finally, the Poly Distribute algorithm effectively distributes the sensor nodes. The energy efficient routing path for each sensor nodes are created by data aggregation at the sink based on polynomial regression function which reduces the energy drain rate with minimum communication overhead. Experimental performance is evaluated using Dodgers Loop Sensor Data Set from UCI repository. Simulation results show that the proposed distribution algorithm significantly reduce the node energy drain rate and ensure fairness among different users reducing the communication overhead.

Transition path time distributions for Lévy flights

NASA Astrophysics Data System (ADS)

Janakiraman, Deepika

2018-07-01

This paper presents a study of transition path time distributions for Lévy noise-induced barrier crossing. Transition paths are short segments of the reactive trajectories and span the barrier region of the potential without spilling into the reactant/product wells. The time taken to traverse this segment is referred to as the transition path time. Since the transition path is devoid of excursions in the minimum, the corresponding time will give the exclusive barrier crossing time, unlike . This work explores the distribution of transition path times for superdiffusive barrier crossing, analytically. This is made possible by approximating the barrier by an inverted parabola. Using this approximation, the distributions are evaluated in both over- and under-damped limits of friction. The short-time behaviour of the distributions, provide analytical evidence for single-step transition events—a feature in Lévy-barrier crossing as observed in prior simulation studies. The average transition path time is calculated as a function of the Lévy index (α), and the optimal value of α leading to minimum average transition path time is discussed, in both the limits of friction. Langevin dynamics simulations corroborating with the analytical results are also presented.

Electronic structure and molecular dynamics of Na2Li

NASA Astrophysics Data System (ADS)

Malcolm, Nathaniel O. J.; McDouall, Joseph J. W.

Following the first report (Mile, B., Sillman, P. D., Yacob, A. R. and Howard, J. A., 1996, J. chem. Soc. Dalton Trans , 653) of the EPR spectrum of the mixed alkali-metal trimer Na2Li a detailed study has been made of the electronic structure and structural dynamics of this species. Two isomeric forms have been found: one of the type, Na-Li-Na, of C , symmetry and another, Li-Na-Na, of C symmetry. Also, there are two linear saddle points which correspond to 'inversion' transition structures, and a saddle point of C symmetry which connects the two minima. A molecular dynamics investigation of these species shows that, at the temperature of the reported experiments (170 K), the C minimum is not 'static', but undergoes quite rapid inversion. At higher temperatures the C minimum converts to the C form, but by a mechanism very different from that suggested by minimum energy path considerations. 2 2v s s 2v 2v s

Assessment of Hydrogen Sulfide Minimum Detection Limits of an Open Path Tunable Diode Laser

EPA Science Inventory

During June 2007, U.S. EPA conducted a feasibility study to determine whether the EPA OTM 10 measurement approach, also known as radial plume mapping (RPM), was feasible. A Boreal open-path tunable diode laser (OP-TDL) to collect path-integrated hydrogen sulfide measurements alon...

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.

Reaction path of energetic materials using THOR code

NASA Astrophysics Data System (ADS)

Duraes, L.; Campos, J.; Portugal, A.

1997-07-01

The method of predicting reaction path, using a thermochemical computer code, named THOR, allows for isobar and isochor adiabatic combustion and CJ detonation regimes, the calculation of the composition and thermodynamic properties of reaction products of energetic materials. THOR code assumes the thermodynamic equilibria of all possible products, for the minimum Gibbs free energy, using a thermal equation of state (EoS). The used HL EoS is a new EoS developed in previous works. HL EoS is supported by a Boltzmann EoS, taking α =13.5 to the exponent of the intermolecular potential and θ=1.4 to the adimensional temperature. This code allows now the possibility of estimating various sets of reaction products, obtained successively by the decomposition of the original reacting compound, as a function of the released energy. Two case studies of thermal decomposition procedure were selected, described, calculated and discussed - Ammonium Nitrate based explosives and Nitromethane - because they are very known explosives and their equivalence ratio is respectively near and greater than the stoicheiometry. Predictions of detonation properties of other condensed explosives, as a function of energy release, present results in good correlation with experimental values.

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.

Mortality, migration, income, and air pollution: a comparative study

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

Bozzo, S.R.; Novak, K.M.; Galdos, F.

1978-06-02

The interrelationships among different demographic factors, specific causes of death, median family income, and estimated air pollution emissions were examined. Using the Medical Data Base (MEDABA) developed at Brookhaven National Laboratory, the entire population of the United States was cross-tabulated by income and emission levels of air pollutants. Path analysis was used to examine a number of patterns and relationships for each age, race, and sex group containing a minimum of 10,000 persons. Competitive and complementary effects were observed. These effects were frequently age dependent and occasionaly sex related. This specialized data base, the application of path analysis, and themore » development of a dynamic population and mortality model, in combination, proved to be a useful tool for investigating the effects of energy related pollutants on the exposed population.« less

The Quantum Dynamics of Chemical Reactions.

DTIC Science & Technology

1983-03-31

of the potential formed by taking a cut perpendicular to the minimum energy path (in Delves coordinates) V (s) = VmeP(s) + Ev(S) (5) ve sn where s is...current density and profiles of the component of jo normal to various straight-line cuts along the streamline field, for the H + H2(0) - H 2 + H...In order to visualize the nature of this topology, we display in Fig. 31 cuts of the equipotentials of V by the XZ. (y. - 0, x) and Y.Z, (’. - n/2, -x

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.

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.

Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate.

PubMed

Ordon, Piotr; Komorowski, Ludwik; Jedrzejewski, Mateusz

2017-10-07

Theoretical justification has been provided to the method for monitoring the sequence of chemical bonds' rearrangement along a reaction path, by tracing the evolution of the diagonal elements of the Hessian matrix. Relations between the divergences of Hellman-Feynman forces and the energy and electron density derivatives have been demonstrated. By the proof presented on the grounds of the conceptual density functional theory formalism, the spectral amplitude observed on the atomic fragility spectra [L. Komorowski et al., Phys. Chem. Chem. Phys. 18, 32658 (2016)] reflects selectively the electron density modifications in bonds of an atom. In fact the spectral peaks for an atom reveal changes of the electron density occurring with bonds creation, breaking, or varying with the reaction progress.

Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate

NASA Astrophysics Data System (ADS)

Ordon, Piotr; Komorowski, Ludwik; Jedrzejewski, Mateusz

2017-10-01

Theoretical justification has been provided to the method for monitoring the sequence of chemical bonds' rearrangement along a reaction path, by tracing the evolution of the diagonal elements of the Hessian matrix. Relations between the divergences of Hellman-Feynman forces and the energy and electron density derivatives have been demonstrated. By the proof presented on the grounds of the conceptual density functional theory formalism, the spectral amplitude observed on the atomic fragility spectra [L. Komorowski et al., Phys. Chem. Chem. Phys. 18, 32658 (2016)] reflects selectively the electron density modifications in bonds of an atom. In fact the spectral peaks for an atom reveal changes of the electron density occurring with bonds creation, breaking, or varying with the reaction progress.

Implementation of the nudged elastic band method in a dislocation dynamics formalism: Application to dislocation nucleation

NASA Astrophysics Data System (ADS)

Geslin, Pierre-Antoine; Gatti, Riccardo; Devincre, Benoit; Rodney, David

2017-11-01

We propose a framework to study thermally-activated processes in dislocation glide. This approach is based on an implementation of the nudged elastic band method in a nodal mesoscale dislocation dynamics formalism. Special care is paid to develop a variational formulation to ensure convergence to well-defined minimum energy paths. We also propose a methodology to rigorously parametrize the model on atomistic data, including elastic, core and stacking fault contributions. To assess the validity of the model, we investigate the homogeneous nucleation of partial dislocation loops in aluminum, recovering the activation energies and loop shapes obtained with atomistic calculations and extending these calculations to lower applied stresses. The present method is also applied to heterogeneous nucleation on spherical inclusions.

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

Density functional theory studies of HCOOH decomposition on Pd(111)

DOE PAGES

Scaranto, Jessica; Mavrikakis, Manos

2015-12-02

Here, the investigation of formic acid (HCOOH) decomposition on transition metal surfaces is important to derive useful insights for vapor phase catalysis involving HCOOH and for the development of direct HCOOH fuel cells (DFAFC). Here we present the results obtained from periodic, self-consistent, density functional theory (DFT-GGA) calculations for the elementary steps involved in the gas-phase decomposition of HCOOH on Pd(111). Accordingly, we analyzed the minimum energy paths for HCOOH dehydrogenation to CO 2 + H 2 and dehydration to CO + H 2O through the carboxyl (COOH) and formate (HCOO) intermediates. Our results suggest that HCOO formation is easiermore » than COOH formation, but HCOO decomposition is more difficult than COOH decomposition, in particular in presence of co-adsorbed O and OH species. Therefore, both paths may contribute to HCOOH decomposition. CO formation goes mainly through COOH decomposition.« less

Density functional theory studies of HCOOH decomposition on Pd(111)

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

Scaranto, Jessica; Mavrikakis, Manos

Here, the investigation of formic acid (HCOOH) decomposition on transition metal surfaces is important to derive useful insights for vapor phase catalysis involving HCOOH and for the development of direct HCOOH fuel cells (DFAFC). Here we present the results obtained from periodic, self-consistent, density functional theory (DFT-GGA) calculations for the elementary steps involved in the gas-phase decomposition of HCOOH on Pd(111). Accordingly, we analyzed the minimum energy paths for HCOOH dehydrogenation to CO 2 + H 2 and dehydration to CO + H 2O through the carboxyl (COOH) and formate (HCOO) intermediates. Our results suggest that HCOO formation is easiermore » than COOH formation, but HCOO decomposition is more difficult than COOH decomposition, in particular in presence of co-adsorbed O and OH species. Therefore, both paths may contribute to HCOOH decomposition. CO formation goes mainly through COOH decomposition.« less

Full kinetics of CO entry, internal diffusion, and exit in myoglobin from transition-path theory simulations.

PubMed

Yu, Tang-Qing; Lapelosa, Mauro; Vanden-Eijnden, Eric; Abrams, Cameron F

2015-03-04

We use Markovian milestoning molecular dynamics (MD) simulations on a tessellation of the collective variable space for CO localization in myoglobin to estimate the kinetics of entry, exit, and internal site-hopping. The tessellation is determined by analysis of the free-energy surface in that space using transition-path theory (TPT), which provides criteria for defining optimal milestones, allowing short, independent, cell-constrained MD simulations to provide properly weighted kinetic data. We coarse grain the resulting kinetic model at two levels: first, using crystallographically relevant internal cavities and their predicted interconnections and solvent portals; and second, as a three-state side-path scheme inspired by similar models developed from geminate recombination experiments. We show semiquantitative agreement with experiment on entry and exit rates and in the identification of the so-called "histidine gate" at position 64 through which ≈90% of flux between solvent and the distal pocket passes. We also show with six-dimensional calculations that the minimum free-energy pathway of escape through the histidine gate is a "knock-on" mechanism in which motion of the ligand and the gate are sequential and interdependent. In total, these results suggest that such TPT simulations are indeed a promising approach to overcome the practical time-scale limitations of MD to allow reliable estimation of transition mechanisms and rates among metastable states.

Geometric and electronic structures of potassium-adsorbed rubrene complexes

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

Li, Tsung-Lung, E-mail: quantum@mail.ncyu.edu.tw; Lu, Wen-Cai, E-mail: wencailu@jlu.edu.cn; State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130021

2015-06-28

The geometric and electronic structures of potassium-adsorbed rubrene complexes are studied in this article. It is found that the potassium-rubrene (K{sub 1}RUB) complexes inherit the main symmetry characteristics from their pristine counterparts and are thus classified into D{sub 2}- and C{sub 2h}-like complexes according to the relative orientations of the four phenyl side groups. The geometric structures of K{sub 1}RUB are governed by two general effects on the total energy: Deformation of the carbon frame of the pristine rubrene increases the total energy, while proximity of the potassium ion to the phenyl ligands decreases the energy. Under these general rules,more » the structures of D{sub 2}- and C{sub 2h}-like K{sub 1}RUB, however, exhibit their respective peculiarities. These peculiarities can be illustrated by their energy profiles of equilibrium structures. For the potassium adsorption-sites, the D{sub 2}-like complexes show minimum-energy basins, whereas the C{sub 2h}-like ones have single-point minimum-energies. If the potassium atom ever has the energy to diffuse from the minimum-energy site, the potassium diffusion path on the D{sub 2}-like complexes is most likely along the backbone in contrast to the C{sub 2h}-like ones. Although the electronic structures of the minimum-energy structures of D{sub 2}- and C{sub 2h}-like K{sub 1}RUB are very alike, decompositions of their total spectra reveal insights into the electronic structures. First, the spectral shapes are mainly determined by the facts that, in comparison with the backbone carbons, the phenyl carbons have more uniform chemical environments and far less contributions to the electronic structures around the valence-band edge. Second, the electron dissociated from the potassium atom mainly remains on the backbone and has little effects on the electronic structures of the phenyl groups. Third, the two phenyls on the same side of the backbone as the potassium atom have more similar chemical environments than the other two on the opposite side, which leads to the largely enhanced resemblance of the simulated to the experimental spectra. Fourth, the HOMO and LUMO are mainly the α and β components of the 2p orbitals of the backbone carbons, respectively.« less

Curvature Continuous and Bounded Path Planning for Fixed-Wing UAVs

PubMed Central

Jiang, Peng; Li, Deshi; Sun, Tao

2017-01-01

Unmanned Aerial Vehicles (UAVs) play an important role in applications such as data collection and target reconnaissance. An accurate and optimal path can effectively increase the mission success rate in the case of small UAVs. Although path planning for UAVs is similar to that for traditional mobile robots, the special kinematic characteristics of UAVs (such as their minimum turning radius) have not been taken into account in previous studies. In this paper, we propose a locally-adjustable, continuous-curvature, bounded path-planning algorithm for fixed-wing UAVs. To deal with the curvature discontinuity problem, an optimal interpolation algorithm and a key-point shift algorithm are proposed based on the derivation of a curvature continuity condition. To meet the upper bound for curvature and to render the curvature extrema controllable, a local replanning scheme is designed by combining arcs and Bezier curves with monotonic curvature. In particular, a path transition mechanism is built for the replanning phase using minimum curvature circles for a planning philosophy. Numerical results demonstrate that the analytical planning algorithm can effectively generate continuous-curvature paths, while satisfying the curvature upper bound constraint and allowing UAVs to pass through all predefined waypoints in the desired mission region. PMID:28925960

Curvature Continuous and Bounded Path Planning for Fixed-Wing UAVs.

PubMed

Wang, Xiaoliang; Jiang, Peng; Li, Deshi; Sun, Tao

2017-09-19

Unmanned Aerial Vehicles (UAVs) play an important role in applications such as data collection and target reconnaissance. An accurate and optimal path can effectively increase the mission success rate in the case of small UAVs. Although path planning for UAVs is similar to that for traditional mobile robots, the special kinematic characteristics of UAVs (such as their minimum turning radius) have not been taken into account in previous studies. In this paper, we propose a locally-adjustable, continuous-curvature, bounded path-planning algorithm for fixed-wing UAVs. To deal with the curvature discontinuity problem, an optimal interpolation algorithm and a key-point shift algorithm are proposed based on the derivation of a curvature continuity condition. To meet the upper bound for curvature and to render the curvature extrema controllable, a local replanning scheme is designed by combining arcs and Bezier curves with monotonic curvature. In particular, a path transition mechanism is built for the replanning phase using minimum curvature circles for a planning philosophy. Numerical results demonstrate that the analytical planning algorithm can effectively generate continuous-curvature paths, while satisfying the curvature upper bound constraint and allowing UAVs to pass through all predefined waypoints in the desired mission region.

Road networks as collections of minimum cost paths

NASA Astrophysics Data System (ADS)

Wegner, Jan Dirk; Montoya-Zegarra, Javier Alexander; Schindler, Konrad

2015-10-01

We present a probabilistic representation of network structures in images. Our target application is the extraction of urban roads from aerial images. Roads appear as thin, elongated, partially curved structures forming a loopy graph, and this complex layout requires a prior that goes beyond standard smoothness and co-occurrence assumptions. In the proposed model the network is represented as a union of 1D paths connecting distant (super-)pixels. A large set of putative candidate paths is constructed in such a way that they include the true network as much as possible, by searching for minimum cost paths in the foreground (road) likelihood. Selecting the optimal subset of candidate paths is posed as MAP inference in a higher-order conditional random field. Each path forms a higher-order clique with a type of clique potential, which attracts the member nodes of cliques with high cumulative road evidence to the foreground label. That formulation induces a robust PN -Potts model, for which a global MAP solution can be found efficiently with graph cuts. Experiments with two road data sets show that the proposed model significantly improves per-pixel accuracies as well as the overall topological network quality with respect to several baselines.

Mode-specific tunneling using the Qim path: theory and an application to full-dimensional malonaldehyde.

PubMed

Wang, Yimin; Bowman, Joel M

2013-10-21

We present a theory of mode-specific tunneling that makes use of the general tunneling path along the imaginary-frequency normal mode of the saddle point, Qim, and the associated relaxed potential, V(Qim) [Y. Wang and J. M. Bowman, J. Chem. Phys. 129, 121103 (2008)]. The novel aspect of the theory is the projection of the normal modes of a minimum onto the Qim path and the determination of turning points on V(Qim). From that projection, the change in tunneling upon mode excitation can be calculated. If the projection is zero, no enhancement of tunneling is predicted. In that case vibrationally adiabatic (VA) theory could apply. However, if the projection is large then VA theory is not applicable. The approach is applied to mode-specific tunneling in full-dimensional malonaldehyde, using an accurate full-dimensional potential energy surface. Results are in semi-quantitative agreement with experiment for modes that show large enhancement of the tunneling, relative to the ground state tunneling splitting. For the six out-of-plane modes, which have zero projection on the planar Qim path, VA theory does apply, and results from that theory agree qualitatively and even semi-quantitatively with experiment. We also verify the failure of simple VA theory for modes that show large enhancement of tunneling.

Riemannian geometric approach to human arm dynamics, movement optimization, and invariance

NASA Astrophysics Data System (ADS)

Biess, Armin; Flash, Tamar; Liebermann, Dario G.

2011-03-01

We present a generally covariant formulation of human arm dynamics and optimization principles in Riemannian configuration space. We extend the one-parameter family of mean-squared-derivative (MSD) cost functionals from Euclidean to Riemannian space, and we show that they are mathematically identical to the corresponding dynamic costs when formulated in a Riemannian space equipped with the kinetic energy metric. In particular, we derive the equivalence of the minimum-jerk and minimum-torque change models in this metric space. Solutions of the one-parameter family of MSD variational problems in Riemannian space are given by (reparametrized) geodesic paths, which correspond to movements with least muscular effort. Finally, movement invariants are derived from symmetries of the Riemannian manifold. We argue that the geometrical structure imposed on the arm’s configuration space may provide insights into the emerging properties of the movements generated by the motor system.

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

Surface energy effect on nonlinear buckling and postbuckling behavior of functionally graded piezoelectric cylindrical nanoshells under lateral pressure

NASA Astrophysics Data System (ADS)

Fang, Xue-Qian; Zhu, Chang-Song; Liu, Jin-Xi; Zhao, Jing

2018-04-01

In this paper, the surface energy effect on the nonlinear buckling and postbuckling behavior of functionally graded piezoelectric (FGP) cylindrical nanoshells subjected to lateral pressure is studied based on the electro-elastic surface/interface theory together with von-Kármán-Donnell-type kinematics of nonlinearity. The total strain energy of the FGP nanoshell, including surface energy, is derived by considering the constitutive formulations of surface phase. The principle of minimum potential energy is utilized to establish the nonlinear governing differential equations, and the singular perturbation technique is employed to obtain the asymptotic solutions. Then, two sets of comparison are conducted to validate the present work, and some numerical examples are given to study the effects of surface parameters, power law index and aspect ratio on the buckling and postbuckling behavior of FGP nanoshells. The results show that the critical buckling load and postbuckling path of FGP nanoshell are significantly size-dependent.

SU-E-T-489: Quantum versus Classical Trajectory Monte Carlo Simulations of Low Energy Electron Transport.

PubMed

Thomson, R; Kawrakow, I

2012-06-01

Widely-used classical trajectory Monte Carlo simulations of low energy electron transport neglect the quantum nature of electrons; however, at sub-1 keV energies quantum effects have the potential to become significant. This work compares quantum and classical simulations within a simplified model of electron transport in water. Electron transport is modeled in water droplets using quantum mechanical (QM) and classical trajectory Monte Carlo (MC) methods. Water droplets are modeled as collections of point scatterers representing water molecules from which electrons may be isotropically scattered. The role of inelastic scattering is investigated by introducing absorption. QM calculations involve numerically solving a system of coupled equations for the electron wavefield incident on each scatterer. A minimum distance between scatterers is introduced to approximate structured water. The average QM water droplet incoherent cross section is compared with the MC cross section; a relative error (RE) on the MC results is computed. RE varies with electron energy, average and minimum distances between scatterers, and scattering amplitude. The mean free path is generally the relevant length scale for estimating RE. The introduction of a minimum distance between scatterers increases RE substantially (factors of 5 to 10), suggesting that the structure of water must be modeled for accurate simulations. Inelastic scattering does not improve agreement between QM and MC simulations: for the same magnitude of elastic scattering, the introduction of inelastic scattering increases RE. Droplet cross sections are sensitive to droplet size and shape; considerable variations in RE are observed with changing droplet size and shape. At sub-1 keV energies, quantum effects may become non-negligible for electron transport in condensed media. Electron transport is strongly affected by the structure of the medium. Inelastic scatter does not improve agreement between QM and MC simulations of low energy electron transport in condensed media. © 2012 American Association of Physicists in Medicine.

A self-optimizing scheme for energy balanced routing in Wireless Sensor Networks using SensorAnt.

PubMed

Shamsan Saleh, Ahmed M; Ali, Borhanuddin Mohd; Rasid, Mohd Fadlee A; Ismail, Alyani

2012-01-01

Planning of energy-efficient protocols is critical for Wireless Sensor Networks (WSNs) because of the constraints on the sensor nodes' energy. The routing protocol should be able to provide uniform power dissipation during transmission to the sink node. In this paper, we present a self-optimization scheme for WSNs which is able to utilize and optimize the sensor nodes' resources, especially the batteries, to achieve balanced energy consumption across all sensor nodes. This method is based on the Ant Colony Optimization (ACO) metaheuristic which is adopted to enhance the paths with the best quality function. The assessment of this function depends on multi-criteria metrics such as the minimum residual battery power, hop count and average energy of both route and network. This method also distributes the traffic load of sensor nodes throughout the WSN leading to reduced energy usage, extended network life time and reduced packet loss. Simulation results show that our scheme performs much better than the Energy Efficient Ant-Based Routing (EEABR) in terms of energy consumption, balancing and efficiency.

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.

A comparison of optimal and noise-abatement trajectories of a tilt-rotor aircraft

NASA Technical Reports Server (NTRS)

Schmitz, F. H.; Stepniewski, W. Z.; Gibs, J.; Hinterkeuser, W. Z.

1972-01-01

The potential benefits of flight path control to optimize performance and/or reduce the noise of a tilt-rotor aircraft operating in the takeoff and landing phases of flight are investigated. A theoretical performance-acoustic model is developed and then mathematically flown to yield representative takeoff and landing profiles. Minimum-time and minimum-fuel trajectories are compared to proposed noise-abatement profiles to assess the reductions in annoyance possible through flight path control. Significant reductions are feasible if a nearly vertical-takeoff flight profile is flown near the landing site; however, the time expended and fuel consumed increase.

Use of linkage mapping and centrality analysis across habitat gradients to conserve connectivity of gray wolf populations in western North America.

PubMed

Carroll, Carlos; McRae, Brad H; Brookes, Allen

2012-02-01

Centrality metrics evaluate paths between all possible pairwise combinations of sites on a landscape to rank the contribution of each site to facilitating ecological flows across the network of sites. Computational advances now allow application of centrality metrics to landscapes represented as continuous gradients of habitat quality. This avoids the binary classification of landscapes into patch and matrix required by patch-based graph analyses of connectivity. It also avoids the focus on delineating paths between individual pairs of core areas characteristic of most corridor- or linkage-mapping methods of connectivity analysis. Conservation of regional habitat connectivity has the potential to facilitate recovery of the gray wolf (Canis lupus), a species currently recolonizing portions of its historic range in the western United States. We applied 3 contrasting linkage-mapping methods (shortest path, current flow, and minimum-cost-maximum-flow) to spatial data representing wolf habitat to analyze connectivity between wolf populations in central Idaho and Yellowstone National Park (Wyoming). We then applied 3 analogous betweenness centrality metrics to analyze connectivity of wolf habitat throughout the northwestern United States and southwestern Canada to determine where it might be possible to facilitate range expansion and interpopulation dispersal. We developed software to facilitate application of centrality metrics. Shortest-path betweenness centrality identified a minimal network of linkages analogous to those identified by least-cost-path corridor mapping. Current flow and minimum-cost-maximum-flow betweenness centrality identified diffuse networks that included alternative linkages, which will allow greater flexibility in planning. Minimum-cost-maximum-flow betweenness centrality, by integrating both land cost and habitat capacity, allows connectivity to be considered within planning processes that seek to maximize species protection at minimum cost. Centrality analysis is relevant to conservation and landscape genetics at a range of spatial extents, but it may be most broadly applicable within single- and multispecies planning efforts to conserve regional habitat connectivity. ©2011 Society for Conservation Biology.

A measurement of the absolute energy spectra of galactic cosmic rays during the 1976-77 solar minimum

NASA Technical Reports Server (NTRS)

Derrickson, J. H.; Parnell, T. A.; Austin, R. W.; Selig, W. J.; Gregory, J. C.

1992-01-01

An instrument designed to measure elemental cosmic ray abundances from boron to nickel in the energy region 0.5-2.0 GeV/nucl was flown on a high altitude balloon from Sioux Falls, South Dakota, on 30 September through 1 October 1976 at an average atmospheric depth of about 5 g/sq cm. Differential energy spectra of B, C, N, O, Ne, Mg, Si and Fe, extrapolated to the top of the atmosphere, were measured. The float altitude exposure of 17 h ended near Alpena, Michigan. The flight trajectory maintained a north easterly heading out of Sioux Falls traversing the upper midwest region between 84 and 97 deg west longitude while remaining between 43.5 and 45 deg north latitude. The maximum vertical cut-off for this flight path was 1.77 GV or 0.35 GeV/nucl.

A measurement of the absolute energy spectra of galactic cosmic rays during the 1976-77 solar minimum

NASA Astrophysics Data System (ADS)

Derrickson, J. H.; Parnell, T. A.; Austin, R. W.; Selig, W. J.; Gregory, J. C.

An instrument designed to measure elemental cosmic ray abundances from boron to nickel in the energy region 0.5-2.0 GeV/nucl was flown on a high altitude balloon from Sioux Falls, South Dakota, on 30 September through 1 October 1976 at an average atmospheric depth of about 5 g/sq cm. Differential energy spectra of B, C, N, O, Ne, Mg, Si and Fe, extrapolated to the top of the atmosphere, were measured. The float altitude exposure of 17 h ended near Alpena, Michigan. The flight trajectory maintained a north easterly heading out of Sioux Falls traversing the upper midwest region between 84 and 97 deg west longitude while remaining between 43.5 and 45 deg north latitude. The maximum vertical cut-off for this flight path was 1.77 GV or 0.35 GeV/nucl.

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.

Singular perturbation analysis of AOTV-related trajectory optimization problems

NASA Technical Reports Server (NTRS)

Calise, Anthony J.; Bae, Gyoung H.

1990-01-01

The problem of real time guidance and optimal control of Aeroassisted Orbit Transfer Vehicles (AOTV's) was addressed using singular perturbation theory as an underlying method of analysis. Trajectories were optimized with the objective of minimum energy expenditure in the atmospheric phase of the maneuver. Two major problem areas were addressed: optimal reentry, and synergetic plane change with aeroglide. For the reentry problem, several reduced order models were analyzed with the objective of optimal changes in heading with minimum energy loss. It was demonstrated that a further model order reduction to a single state model is possible through the application of singular perturbation theory. The optimal solution for the reduced problem defines an optimal altitude profile dependent on the current energy level of the vehicle. A separate boundary layer analysis is used to account for altitude and flight path angle dynamics, and to obtain lift and bank angle control solutions. By considering alternative approximations to solve the boundary layer problem, three guidance laws were derived, each having an analytic feedback form. The guidance laws were evaluated using a Maneuvering Reentry Research Vehicle model and all three laws were found to be near optimal. For the problem of synergetic plane change with aeroglide, a difficult terminal boundary layer control problem arises which to date is found to be analytically intractable. Thus a predictive/corrective solution was developed to satisfy the terminal constraints on altitude and flight path angle. A composite guidance solution was obtained by combining the optimal reentry solution with the predictive/corrective guidance method. Numerical comparisons with the corresponding optimal trajectory solutions show that the resulting performance is very close to optimal. An attempt was made to obtain numerically optimized trajectories for the case where heating rate is constrained. A first order state variable inequality constraint was imposed on the full order AOTV point mass equations of motion, using a simple aerodynamic heating rate model.

River landscapes and optimal channel networks.

PubMed

Balister, Paul; Balogh, József; Bertuzzo, Enrico; Bollobás, Béla; Caldarelli, Guido; Maritan, Amos; Mastrandrea, Rossana; Morris, Robert; Rinaldo, Andrea

2018-06-26

We study tree structures termed optimal channel networks (OCNs) that minimize the total gravitational energy loss in the system, an exact property of steady-state landscape configurations that prove dynamically accessible and strikingly similar to natural forms. Here, we show that every OCN is a so-called natural river tree, in the sense that there exists a height function such that the flow directions are always directed along steepest descent. We also study the natural river trees in an arbitrary graph in terms of forbidden substructures, which we call k-path obstacles, and OCNs on a d-dimensional lattice, improving earlier results by determining the minimum energy up to a constant factor for every [Formula: see text] Results extend our capabilities in environmental statistical mechanics. Copyright © 2018 the Author(s). Published by PNAS.

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.

Multimode Jahn-Teller effect in bulk systems: A case of the N V 0 center in diamond

DOE PAGES

Zhang, Jianhua; Wang, Cai -Zhuang; Zhu, Zizhong; ...

2018-04-15

Here, the multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (NV 0) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the NV 0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2E state of the NV 0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, andmore » it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the NV 0 center.« less

Multimode Jahn-Teller effect in bulk systems: A case of the N V0 center in diamond

NASA Astrophysics Data System (ADS)

Zhang, Jianhua; Wang, Cai-Zhuang; Zhu, Zizhong; Liu, Qing Huo; Ho, Kai-Ming

2018-04-01

The multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (N V0 ) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the N V0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2E state of the N V0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, and it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the N V0 center.

Multimode Jahn-Teller effect in bulk systems: A case of the N V 0 center in diamond

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

Zhang, Jianhua; Wang, Cai -Zhuang; Zhu, Zizhong

Here, the multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (NV 0) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the NV 0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2E state of the NV 0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, andmore » it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the NV 0 center.« less

Site-directed protein recombination as a shortest-path problem.

PubMed

Endelman, Jeffrey B; Silberg, Jonathan J; Wang, Zhen-Gang; Arnold, Frances H

2004-07-01

Protein function can be tuned using laboratory evolution, in which one rapidly searches through a library of proteins for the properties of interest. In site-directed recombination, n crossovers are chosen in an alignment of p parents to define a set of p(n + 1) peptide fragments. These fragments are then assembled combinatorially to create a library of p(n+1) proteins. We have developed a computational algorithm to enrich these libraries in folded proteins while maintaining an appropriate level of diversity for evolution. For a given set of parents, our algorithm selects crossovers that minimize the average energy of the library, subject to constraints on the length of each fragment. This problem is equivalent to finding the shortest path between nodes in a network, for which the global minimum can be found efficiently. Our algorithm has a running time of O(N(3)p(2) + N(2)n) for a protein of length N. Adjusting the constraints on fragment length generates a set of optimized libraries with varying degrees of diversity. By comparing these optima for different sets of parents, we rapidly determine which parents yield the lowest energy libraries.

Pairing-induced speedup of nuclear spontaneous fission

NASA Astrophysics Data System (ADS)

Sadhukhan, Jhilam; Dobaczewski, J.; Nazarewicz, W.; Sheikh, J. A.; Baran, A.

2014-12-01

Background: Collective inertia is strongly influenced at the level crossing at which the quantum system changes its microscopic configuration diabatically. Pairing correlations tend to make the large-amplitude nuclear collective motion more adiabatic by reducing the effect of these configuration changes. Competition between pairing and level crossing is thus expected to have a profound impact on spontaneous fission lifetimes. Purpose: To elucidate the role of nucleonic pairing on spontaneous fission, we study the dynamic fission trajectories of 264Fm and 240Pu using the state-of-the-art self-consistent framework. Methods: We employ the superfluid nuclear density functional theory with the Skyrme energy density functional SkM* and a density-dependent pairing interaction. Along with shape variables, proton and neutron pairing correlations are taken as collective coordinates. The collective inertia tensor is calculated within the nonperturbative cranking approximation. The fission paths are obtained by using the least action principle in a four-dimensional collective space of shape and pairing coordinates. Results: Pairing correlations are enhanced along the minimum-action fission path. For the symmetric fission of 264Fm, where the effect of triaxiality on the fission barrier is large, the geometry of the fission pathway in the space of the shape degrees of freedom is weakly impacted by pairing. This is not the case for 240Pu, where pairing fluctuations restore the axial symmetry of the dynamic fission trajectory. Conclusions: The minimum-action fission path is strongly impacted by nucleonic pairing. In some cases, the dynamical coupling between shape and pairing degrees of freedom can lead to a dramatic departure from the static picture. Consequently, in the dynamical description of nuclear fission, particle-particle correlations should be considered on the same footing as those associated with shape degrees of freedom.

Pairing-induced speedup of nuclear spontaneous fission

DOE PAGES

Sadhukhan, Jhilam; Dobaczewski, J.; Nazarewicz, W.; ...

2014-12-22

Collective inertia is strongly influenced at the level crossing at which the quantum system changes its microscopic configuration diabatically. Pairing correlations tend to make the large-amplitude nuclear collective motion more adiabatic by reducing the effect of these configuration changes. Competition between pairing and level crossing is thus expected to have a profound impact on spontaneous fission lifetimes. To elucidate the role of nucleonic pairing on spontaneous fission, we study the dynamic fission trajectories of 264Fm and 240Pu using the state-of-the-art self-consistent framework. We employ the superfluid nuclear density functional theory with the Skyrme energy density functional SkM* and a density-dependentmore » pairing interaction. Along with shape variables, proton and neutron pairing correlations are taken as collective coordinates. The collective inertia tensor is calculated within the nonperturbative cranking approximation. The fission paths are obtained by using the least action principle in a four-dimensional collective space of shape and pairing coordinates. Pairing correlations are enhanced along the minimum-action fission path. For the symmetric fission of 264Fm, where the effect of triaxiality on the fission barrier is large, the geometry of the fission pathway in the space of the shape degrees of freedom is weakly impacted by pairing. This is not the case for 240Pu, where pairing fluctuations restore the axial symmetry of the dynamic fission trajectory. The minimum-action fission path is strongly impacted by nucleonic pairing. In some cases, the dynamical coupling between shape and pairing degrees of freedom can lead to a dramatic departure from the static picture. As a result, in the dynamical description of nuclear fission, particle-particle correlations should be considered on the same footing as those associated with shape degrees of freedom.« less

Studying the influence of strong meteorological disturbances in the Earth's lower atmosphere on variations of ionospheric parameters in the Asian region of Russia

NASA Astrophysics Data System (ADS)

Chernigovskaya, Marina; Kurkin, Vladimir; Orlov, Igor; Oinats, Alexey; Sharkov, Eugenii

2010-05-01

Short-period temporal variations of ionospheric parameters were analyzed to study probabilities of manifestation of strong meteorological disturbances in the Earth's lower atmosphere in variations of upper atmosphere parameters in a zone far removed from a disturbance source. In the analysis, we used data on maximum observed frequencies (MOF) of oblique sounding (OS) signals along Norilsk-Irkutsk, Magadan-Irkutsk, and Khabarovsk-Irkutsk paths in East Siberia and the Far East. These data were obtained during solar minimum at equinoxes (March, September) in 2008-2009. Analyzing effects of wave disturbances in ionospheric parameters, we take into account helio-geomagnetic and meteorological conditions in regions under study to do an effective separation between disturbances associated with magnetospheric-ionospheric coupling and those induced by the influence of the lower atmosphere on the upper one. The frequency analysis we conducted revealed time intervals with higher intensity of short-period oscillations which may have been interpreted as manifestation of large-scale traveling ionospheric disturbances (TIDs) whose sources were internal gravity waves (IGWs) with periods of 1-5 hours. The complex analysis of helio-geomagnetic, ionospheric, and atmospheric data as well as data on tropical cyclones established that the detected TIDs were unrelated to helio-geomagnetic disturbances (2008-2009 exhibited solar minimum and quiet geomagnetic conditions). The analysis of other potential sources of the observed short-period wave disturbances shows that observed TIDs do not always coincide in time with passage of local meteorological fronts through the region of subionospheric points of OS paths and are not associated with passage of solar terminator. An attempt was made to connect a number of detected TIDs with ionospheric responses to tropical cyclones (TC) which were in active phase in the north-west of the Pacific Ocean during the periods considered. A considerable increase in energy of short-period wave disturbances was observed along Khabarovsk-Irkutsk, Magadan-Irkutsk, and Norilsk-Irkutsk paths during the active tropical cyclogenesis in September 2008-2009. Intensity of the observed TIDs decreased as midpoints of OS paths moved westward away from potential IGW sources. Ionospheric responses to wave disturbance propagation from the same IGW sources differ in the OS paths under analysis. This must be associated with different geometry of the OS paths as well as with the fact that the IGW source under consideration changes in intensity and its coordinates (stages and motion paths of tropical cyclones) during TC development. Thus there is an angular dependence between the wave disturbance propagation direction and the line connecting midpoints of the OS paths. Velocities of wave disturbance propagation (~90-170 m/s) were measured from the delay period of TIDs passage in regions of midpoints of spaced-apart OS paths. Short-period TIDs can also be observed at spring equinox in March 2008-2009 under quiet helio-geomagnetic conditions and in the absence of active tropical cyclones in the north-west of the Pacific Ocean, but TIDs energy is much lower than that in autumn. Authors note it was not possible to identify potential IGW sources for some TIDs within the scope of this work. These TIDs may be related to ionospheric responses to seasonal transitions in the upper atmosphere dynamic regime during the equinoxes under study. Further systematic investigations in this area of study are required to store statistics of observations of ionospheric responses to strong meteorological disturbances. The study was supported by the RFBR grant № 09-05-00760.

Optimal Paths in Gliding Flight

NASA Astrophysics Data System (ADS)

Wolek, Artur

Underwater gliders are robust and long endurance ocean sampling platforms that are increasingly being deployed in coastal regions. This new environment is characterized by shallow waters and significant currents that can challenge the mobility of these efficient (but traditionally slow moving) vehicles. This dissertation aims to improve the performance of shallow water underwater gliders through path planning. The path planning problem is formulated for a dynamic particle (or "kinematic car") model. The objective is to identify the path which satisfies specified boundary conditions and minimizes a particular cost. Several cost functions are considered. The problem is addressed using optimal control theory. The length scales of interest for path planning are within a few turn radii. First, an approach is developed for planning minimum-time paths, for a fixed speed glider, that are sub-optimal but are guaranteed to be feasible in the presence of unknown time-varying currents. Next the minimum-time problem for a glider with speed controls, that may vary between the stall speed and the maximum speed, is solved. Last, optimal paths that minimize change in depth (equivalently, maximize range) are investigated. Recognizing that path planning alone cannot overcome all of the challenges associated with significant currents and shallow waters, the design of a novel underwater glider with improved capabilities is explored. A glider with a pneumatic buoyancy engine (allowing large, rapid buoyancy changes) and a cylindrical moving mass mechanism (generating large pitch and roll moments) is designed, manufactured, and tested to demonstrate potential improvements in speed and maneuverability.

Measurements of the ambient photoelectron spectrum from Atmosphere Explorer. I - AE-E measurements below 300 km during solar minimum conditions. II - AE-E measurements from 300 to 1000 km during solar minimum conditions

NASA Technical Reports Server (NTRS)

Lee, J. S.; Doering, J. P.; Potemra, T. A.; Brace, L. H.

1980-01-01

A study is presented of the ambient photoelectron spectrum below 300 km which includes 500 AE-E orbits observed from Dec. 13, 1975 to Feb. 24, 1976. The daytime photoelectron spectrum from 1 to 100 eV was illustrated by several spectra; high resolution 10-32 eV spectra show the widths of the photoelectron lines and the variation of the linewidth and intensity with altitude. The photoelectron flux below 300 km is constant over a period of several months; the photoelectron lines between 20 and 30 eV are very sharp when the total plasma density is low, but broaden at high altitudes as the plasma density builds up during the day. The photo-electron flux above 300 km had an intensity and energy spectrum characteristic of the 250-300 km region only in the presence of low plasma density at the satellite altitude. The flux at high altitudes was extremely variable 3 h after sunrise as a result of attenuation and energy loss to thermal plasma along the path of escaping electrons.

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.

Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function

DOE PAGES

Ayouz, Mehdi; Babikov, Dmitri

2012-01-01

New global potential energy surface for the ground electronic state of ozone is constructed at the complete basis set level of the multireference configuration interaction theory. A method of fitting the data points by analytical permutationally invariant polynomial function is adopted. A small set of 500 points is preoptimized using the old surface of ozone. In this procedure the positions of points in the configuration space are chosen such that the RMS deviation of the fit is minimized. New ab initio calculations are carried out at these points and are used to build new surface. Additional points are added tomore » the vicinity of the minimum energy path in order to improve accuracy of the fit, particularly in the region where the surface of ozone exhibits a shallow van der Waals well. New surface can be used to study formation of ozone at thermal energies and its spectroscopy near the dissociation threshold.« less

Strain-dependent activation energy of shear transformation in metallic glasses

NASA Astrophysics Data System (ADS)

Xu, Bin; Falk, Michael; Li, Jinfu; Kong, Lingti

2017-04-01

Shear transformation (ST) plays a decisive role in determining the mechanical behavior of metallic glasses, which is believed to be a stress-assisted thermally activated process. Understanding the dependence in its activation energy on the stress imposed on the material is of central importance to model the deformation process of metallic glasses and other amorphous solids. Here a theoretical model is proposed to predict the variation of the minimum energy path (MEP) associated with a particular ST event upon further deformation. Verification based on atomistic simulations and calculations are also conducted. The proposed model reproduces the MEP and activation energy of an ST event under different imposed macroscopic strains based on a known MEP at a reference strain. Moreover, an analytical approach is proposed based on the atomistic calculations, which works well when the stress varies linearity along the MEP. These findings provide necessary background for understanding the activation processes and, in turn, the mechanical behavior of metallic glasses.

Transition mechanism of Stone-Wales defect in armchair edge (5,5) carbon nanotube

NASA Astrophysics Data System (ADS)

Setiadi, Agung; Suprijadi

2015-04-01

We performed first principles calculations of Stone-Wales (SW) defects in armchair edge (5,5) carbon nanotube (CNT) by the density functional theory (DFT). Stone Wales (SW) defect is one kind of topological defect on the CNT. There are two kind of SW defect on the armchair edge (5,5) CNT, such as longitudinal and circumference SW defect. Barrier energy in the formation of SW defects is a good consideration to become one of parameter in controlling SW defects on the CNT. Our calculation results that a longitudinal SW defect is more stable than circumference SW defect. However, the barrier energy of circumference SW defect is lower than another one. We applied Climbing Image Nudge Elastic Band (CI-NEB) method to find minimum energy path (MEP) and barrier energy for SW defect transitions. We also found that in the case of circumference SW defect, armchair edge (5,5) CNT become semiconductor with the band gap of 0.0544 eV.

Collective degrees of freedom involved in absorption and desorption of surfactant molecules in spherical non-ionic micelles

NASA Astrophysics Data System (ADS)

Ahn, Yong Nam; Mohan, Gunjan; Kopelevich, Dmitry I.

2012-10-01

Dynamics of absorption and desorption of a surfactant monomer into and out of a spherical non-ionic micelle is investigated by coarse-grained molecular dynamics (MD) simulations. It is shown that these processes involve a complex interplay between the micellar structure and the monomer configuration. A quantitative model for collective dynamics of these degrees of freedom is developed. This is accomplished by reconstructing a multi-dimensional free energy landscape of the surfactant-micelle system using constrained MD simulations in which the distance between the micellar and monomer centers of mass is held constant. Results of this analysis are verified by direct (unconstrained) MD simulations of surfactant absorption in the micelle. It is demonstrated that the system dynamics is likely to deviate from the minimum energy path on the energy landscape. These deviations create an energy barrier for the monomer absorption and increase an existing barrier for the monomer desorption. A reduced Fokker-Planck equation is proposed to model these effects.

Universal scaling of potential energy functions describing intermolecular interactions. II. The halide-water and alkali metal-water interactions

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

Werhahn, Jasper C.; Akase, Dai; Xantheas, Sotiris S.

2014-08-14

The scaled versions of the newly introduced [S. S. Xantheas and J. C. Werhahn, J. Chem. Phys.141, 064117 (2014)] generalized forms of some popular potential energy functions (PEFs) describing intermolecular interactions – Mie, Lennard-Jones, Morse, and Buckingham exponential-6 – have been used to fit the ab initio relaxed approach paths and fixed approach paths for the halide-water, X -(H 2O), X = F, Cl, Br, I, and alkali metal-water, M +(H 2O), M = Li, Na, K, Rb, Cs, interactions. The generalized forms of those PEFs have an additional parameter with respect to the original forms and produce fits tomore » the ab initio data that are between one and two orders of magnitude better in the χ 2 than the original PEFs. They were found to describe both the long-range, minimum and repulsive wall of the respective potential energy surfaces quite accurately. Overall the 4-parameter extended Morse (eM) and generalized Buckingham exponential-6 (gBe-6) potentials were found to best fit the ab initio data for these two classes of ion-water interactions. Finally, the fitted values of the parameter of the (eM) and (gBe-6) PEFs that control the repulsive wall of the potential correlate remarkably well with the ionic radii of the halide and alkali metal ions.« less

An Effective Evolutionary Approach for Bicriteria Shortest Path Routing Problems

NASA Astrophysics Data System (ADS)

Lin, Lin; Gen, Mitsuo

Routing problem is one of the important research issues in communication network fields. In this paper, we consider a bicriteria shortest path routing (bSPR) model dedicated to calculating nondominated paths for (1) the minimum total cost and (2) the minimum transmission delay. To solve this bSPR problem, we propose a new multiobjective genetic algorithm (moGA): (1) an efficient chromosome representation using the priority-based encoding method; (2) a new operator of GA parameters auto-tuning, which is adaptively regulation of exploration and exploitation based on the change of the average fitness of parents and offspring which is occurred at each generation; and (3) an interactive adaptive-weight fitness assignment mechanism is implemented that assigns weights to each objective and combines the weighted objectives into a single objective function. Numerical experiments with various scales of network design problems show the effectiveness and the efficiency of our approach by comparing with the recent researches.

Dissociative Ionization of Benzene by Electron Impact

NASA Technical Reports Server (NTRS)

Huo, Winifred; Dateo, Christopher; Kwak, Dochan (Technical Monitor)

2002-01-01

We report a theoretical study of the dissociative ionization (DI) of benzene from the low-lying ionization channels. Our approach makes use of the fact that electron motion is much faster than nuclear motion and DI is treated as a two-step process. The first step is electron-impact ionization resulting in an ion with the same nuclear geometry as the neutral molecule. In the second step the nuclei relax from the initial geometry and undergo unimolecular dissociation. For the ionization process we use the improved binary-encounter dipole (iBED) model. For the unimolecular dissociation step, we study the steepest descent reaction path to the minimum of the ion potential energy surface. The path is used to analyze the probability of unimolecular dissociation and to determine the product distributions. Our analysis of the dissociation products and the thresholds of the productions are compared with the result dissociative photoionization measurements of Feng et al. The partial oscillator strengths from Feng et al. are then used in the iBED cross section calculations.

Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model.

PubMed

Plotnikov, Nikolay V

2014-08-12

Proposed in this contribution is a protocol for calculating fine-physics (e.g., ab initio QM/MM) free-energy surfaces at a high level of accuracy locally (e.g., only at reactants and at the transition state for computing the activation barrier) from targeted fine-physics sampling and extensive exploratory coarse-physics sampling. The full free-energy surface is still computed but at a lower level of accuracy from coarse-physics sampling. The method is analytically derived in terms of the umbrella sampling and the free-energy perturbation methods which are combined with the thermodynamic cycle and the targeted sampling strategy of the paradynamics approach. The algorithm starts by computing low-accuracy fine-physics free-energy surfaces from the coarse-physics sampling in order to identify the reaction path and to select regions for targeted sampling. Thus, the algorithm does not rely on the coarse-physics minimum free-energy reaction path. Next, segments of high-accuracy free-energy surface are computed locally at selected regions from the targeted fine-physics sampling and are positioned relative to the coarse-physics free-energy shifts. The positioning is done by averaging the free-energy perturbations computed with multistep linear response approximation method. This method is analytically shown to provide results of the thermodynamic integration and the free-energy interpolation methods, while being extremely simple in implementation. Incorporating the metadynamics sampling to the algorithm is also briefly outlined. The application is demonstrated by calculating the B3LYP//6-31G*/MM free-energy barrier for an enzymatic reaction using a semiempirical PM6/MM reference potential. These modifications allow computing the activation free energies at a significantly reduced computational cost but at the same level of accuracy compared to computing full potential of mean force.

Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model

PubMed Central

2015-01-01

Proposed in this contribution is a protocol for calculating fine-physics (e.g., ab initio QM/MM) free-energy surfaces at a high level of accuracy locally (e.g., only at reactants and at the transition state for computing the activation barrier) from targeted fine-physics sampling and extensive exploratory coarse-physics sampling. The full free-energy surface is still computed but at a lower level of accuracy from coarse-physics sampling. The method is analytically derived in terms of the umbrella sampling and the free-energy perturbation methods which are combined with the thermodynamic cycle and the targeted sampling strategy of the paradynamics approach. The algorithm starts by computing low-accuracy fine-physics free-energy surfaces from the coarse-physics sampling in order to identify the reaction path and to select regions for targeted sampling. Thus, the algorithm does not rely on the coarse-physics minimum free-energy reaction path. Next, segments of high-accuracy free-energy surface are computed locally at selected regions from the targeted fine-physics sampling and are positioned relative to the coarse-physics free-energy shifts. The positioning is done by averaging the free-energy perturbations computed with multistep linear response approximation method. This method is analytically shown to provide results of the thermodynamic integration and the free-energy interpolation methods, while being extremely simple in implementation. Incorporating the metadynamics sampling to the algorithm is also briefly outlined. The application is demonstrated by calculating the B3LYP//6-31G*/MM free-energy barrier for an enzymatic reaction using a semiempirical PM6/MM reference potential. These modifications allow computing the activation free energies at a significantly reduced computational cost but at the same level of accuracy compared to computing full potential of mean force. PMID:25136268

Computation of rare transitions in the barotropic quasi-geostrophic equations

NASA Astrophysics Data System (ADS)

Laurie, Jason; Bouchet, Freddy

2015-01-01

We investigate the theoretical and numerical computation of rare transitions in simple geophysical turbulent models. We consider the barotropic quasi-geostrophic and two-dimensional Navier-Stokes equations in regimes where bistability between two coexisting large-scale attractors exist. By means of large deviations and instanton theory with the use of an Onsager-Machlup path integral formalism for the transition probability, we show how one can directly compute the most probable transition path between two coexisting attractors analytically in an equilibrium (Langevin) framework and numerically otherwise. We adapt a class of numerical optimization algorithms known as minimum action methods to simple geophysical turbulent models. We show that by numerically minimizing an appropriate action functional in a large deviation limit, one can predict the most likely transition path for a rare transition between two states. By considering examples where theoretical predictions can be made, we show that the minimum action method successfully predicts the most likely transition path. Finally, we discuss the application and extension of such numerical optimization schemes to the computation of rare transitions observed in direct numerical simulations and experiments and to other, more complex, turbulent systems.

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

Path Planning Algorithms for the Adaptive Sensor Fleet

NASA Technical Reports Server (NTRS)

Stoneking, Eric; Hosler, Jeff

2005-01-01

The Adaptive Sensor Fleet (ASF) is a general purpose fleet management and planning system being developed by NASA in coordination with NOAA. The current mission of ASF is to provide the capability for autonomous cooperative survey and sampling of dynamic oceanographic phenomena such as current systems and algae blooms. Each ASF vessel is a software model that represents a real world platform that carries a variety of sensors. The OASIS platform will provide the first physical vessel, outfitted with the systems and payloads necessary to execute the oceanographic observations described in this paper. The ASF architecture is being designed for extensibility to accommodate heterogenous fleet elements, and is not limited to using the OASIS platform to acquire data. This paper describes the path planning algorithms developed for the acquisition phase of a typical ASF task. Given a polygonal target region to be surveyed, the region is subdivided according to the number of vessels in the fleet. The subdivision algorithm seeks a solution in which all subregions have equal area and minimum mean radius. Once the subregions are defined, a dynamic programming method is used to find a minimum-time path for each vessel from its initial position to its assigned region. This path plan includes the effects of water currents as well as avoidance of known obstacles. A fleet-level planning algorithm then shuffles the individual vessel assignments to find the overall solution which puts all vessels in their assigned regions in the minimum time. This shuffle algorithm may be described as a process of elimination on the sorted list of permutations of a cost matrix. All these path planning algorithms are facilitated by discretizing the region of interest onto a hexagonal tiling.

Aircraft symmetric flight optimization. [gradient techniques for supersonic aircraft control

NASA Technical Reports Server (NTRS)

Falco, M.; Kelley, H. J.

1973-01-01

Review of the development of gradient techniques and their application to aircraft optimal performance computations in the vertical plane of flight. Results obtained using the method of gradients are presented for attitude- and throttle-control programs which extremize the fuel, range, and time performance indices subject to various trajectory and control constraints, including boundedness of engine throttle control. A penalty function treatment of state inequality constraints which generally appear in aircraft performance problems is outlined. Numerical results for maximum-range, minimum-fuel, and minimum-time climb paths for a hypothetical supersonic turbojet interceptor are presented and discussed. In addition, minimum-fuel climb paths subject to various levels of ground overpressure intensity constraint are indicated for a representative supersonic transport. A variant of the Gel'fand-Tsetlin 'method of ravines' is reviewed, and two possibilities for further development of continuous gradient processes are cited - namely, a projection version of conjugate gradients and a curvilinear search.

Measurements of galactic hydrogen and helium isotopes from 1978 through 1983

NASA Technical Reports Server (NTRS)

Evenson, P.; Kroeger, R.; Meyer, P.; Miller, D.

1985-01-01

The differential flux of the hydrogen and helium isotopes was measured using an instrument on the ISEE-3 spacecraft during solar quiet time periods from August 1978 through December 1983. These measurements cover the energy range from 26 MeV/nucleon through 138 MeV/nucleon for both H-1 and He-4, from 24 to 89 MeV/nucleon for H-2, and from 43 to 146 solar activity varied from near minimum to maximum conditions causing the observed flux of galactic cosmic rays to modulate by an order of magnitude. To describe the propagation in the galaxy, it was found that the standard leaky box approximation with an escape path length of 6.7 g/sq cms forms a self consistent model for the light cosmic ray nuclei at the observed energies.

Routing and spectrum assignment based on ant colony optimization of minimum consecutiveness loss in elastic optical networks

NASA Astrophysics Data System (ADS)

Wang, Fu; Liu, Bo; Zhang, Lijia; Xin, Xiangjun; Tian, Qinghua; Zhang, Qi; Rao, Lan; Tian, Feng; Luo, Biao; Liu, Yingjun; Tang, Bao

2016-10-01

Elastic Optical Networks are considered to be a promising technology for future high-speed network. In this paper, we propose a RSA algorithm based on the ant colony optimization of minimum consecutiveness loss (ACO-MCL). Based on the effect of the spectrum consecutiveness loss on the pheromone in the ant colony optimization, the path and spectrum of the minimal impact on the network are selected for the service request. When an ant arrives at the destination node from the source node along a path, we assume that this path is selected for the request. We calculate the consecutiveness loss of candidate-neighbor link pairs along this path after the routing and spectrum assignment. Then, the networks update the pheromone according to the value of the consecutiveness loss. We save the path with the smallest value. After multiple iterations of the ant colony optimization, the final selection of the path is assigned for the request. The algorithms are simulated in different networks. The results show that ACO-MCL algorithm performs better in blocking probability and spectrum efficiency than other algorithms. Moreover, the ACO-MCL algorithm can effectively decrease spectrum fragmentation and enhance available spectrum consecutiveness. Compared with other algorithms, the ACO-MCL algorithm can reduce the blocking rate by at least 5.9% in heavy load.

TU-F-CAMPUS-I-02: Validation of a CT X-Ray Source Characterization Technique for Dose Computation Using An Anthropomorphic Thorax Phantom

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

Sommerville, M; Tambasco, M; Poirier, Y

2015-06-15

Purpose: To experimentally validate a rotational kV x-ray source characterization technique by computing CT dose in an anthropomorphic thorax phantom using an in-house dose computation algorithm (kVDoseCalc). Methods: The lateral variation in incident energy spectra of a GE Optima big bore CT scanner was found by measuring the HVL along the internal, full bow-tie filter axis. The HVL and kVp were used to generate the x-ray spectra using Spektr software, while beam fluence was derived by dividing the integral product of the spectra and in-air mass-energy absorption coefficients by in-air dose measurements along the bow-tie filter axis. Beams produced bymore » the GE Optima scanner were modeled at 80 and 140 kVp tube settings. kVDoseCalc calculates dose by solving the linear Boltzmann transport equation using a combination of deterministic and stochastic methods. Relative doses in an anthropomorphic thorax phantom (E2E SBRT Phantom) irradiated by the GE Optima scanner were measured using a (0.015 cc) PTW Freiburg ionization chamber, and compared to computations from kVDoseCalc. Results: The agreement in relative dose between dose computation and measurement for points of interest (POIs) within the primary path of the beam was within experimental uncertainty for both energies, however points outside the primary beam were not. The average absolute percent difference for POIs within the primary path of the beam was 1.37% and 5.16% for 80 and 140 kVp, respectively. The minimum and maximum absolute percent difference for both energies and all POIs within the primary path of the beam was 0.151% and 6.41%, respectively. Conclusion: The CT x-ray source characterization technique based on HVL measurements and kVp can be used to accurately compute CT dose in an anthropomorphic thorax phantom.« less

Fast exploration of an optimal path on the multidimensional free energy surface

PubMed Central

Chen, Changjun

2017-01-01

In a reaction, determination of an optimal path with a high reaction rate (or a low free energy barrier) is important for the study of the reaction mechanism. This is a complicated problem that involves lots of degrees of freedom. For simple models, one can build an initial path in the collective variable space by the interpolation method first and then update the whole path constantly in the optimization. However, such interpolation method could be risky in the high dimensional space for large molecules. On the path, steric clashes between neighboring atoms could cause extremely high energy barriers and thus fail the optimization. Moreover, performing simulations for all the snapshots on the path is also time-consuming. In this paper, we build and optimize the path by a growing method on the free energy surface. The method grows a path from the reactant and extends its length in the collective variable space step by step. The growing direction is determined by both the free energy gradient at the end of the path and the direction vector pointing at the product. With fewer snapshots on the path, this strategy can let the path avoid the high energy states in the growing process and save the precious simulation time at each iteration step. Applications show that the presented method is efficient enough to produce optimal paths on either the two-dimensional or the twelve-dimensional free energy surfaces of different small molecules. PMID:28542475

49 CFR 38.29 - Interior circulation, handrails and stanchions.

Code of Federal Regulations, 2013 CFR

2013-10-01

... length with front-door lifts or ramps, vertical stanchions immediately behind the driver shall either... of 22 feet in length, the minimum interior height along the path from the lift to the securement location shall be 68 inches. For vehicles of 22 feet in length or less, the minimum interior height from...

The terminal area automated path generation problem

NASA Technical Reports Server (NTRS)

Hsin, C.-C.

1977-01-01

The automated terminal area path generation problem in the advanced Air Traffic Control System (ATC), has been studied. Definitions, input, output and the interrelationships with other ATC functions have been discussed. Alternatives in modeling the problem have been identified. Problem formulations and solution techniques are presented. In particular, the solution of a minimum effort path stretching problem (path generation on a given schedule) has been carried out using the Newton-Raphson trajectory optimization method. Discussions are presented on the effect of different delivery time, aircraft entry position, initial guess on the boundary conditions, etc. Recommendations are made on real-world implementations.

A flight investigation with a STOL airplane flying curved, descending instrument approach paths

NASA Technical Reports Server (NTRS)

Benner, M. S.; Mclaughlin, M. D.; Sawyer, R. H.; Vangunst, R.; Ryan, J. L.

1974-01-01

A flight investigation using a De Havilland Twin Otter airplane was conducted to determine the configurations of curved, 6 deg descending approach paths which would provide minimum airspace usage within the requirements for acceptable commercial STOL airplane operations. Path configurations with turns of 90 deg, 135 deg, and 180 deg were studied; the approach airspeed was 75 knots. The length of the segment prior to turn, the turn radius, and the length of the final approach segment were varied. The relationship of the acceptable path configurations to the proposed microwave landing system azimuth coverage requirements was examined.

Application of particle swarm optimization in path planning of mobile robot

NASA Astrophysics Data System (ADS)

Wang, Yong; Cai, Feng; Wang, Ying

2017-08-01

In order to realize the optimal path planning of mobile robot in unknown environment, a particle swarm optimization algorithm based on path length as fitness function is proposed. The location of the global optimal particle is determined by the minimum fitness value, and the robot moves along the points of the optimal particles to the target position. The process of moving to the target point is done with MATLAB R2014a. Compared with the standard particle swarm optimization algorithm, the simulation results show that this method can effectively avoid all obstacles and get the optimal path.

A Systematic Approach for Computing Zero-Point Energy, Quantum Partition Function, and Tunneling Effect Based on Kleinert's Variational Perturbation Theory.

PubMed

Wong, Kin-Yiu; Gao, Jiali

2008-09-09

In this paper, we describe an automated integration-free path-integral (AIF-PI) method, based on Kleinert's variational perturbation (KP) theory, to treat internuclear quantum-statistical effects in molecular systems. We have developed an analytical method to obtain the centroid potential as a function of the variational parameter in the KP theory, which avoids numerical difficulties in path-integral Monte Carlo or molecular dynamics simulations, especially at the limit of zero-temperature. Consequently, the variational calculations using the KP theory can be efficiently carried out beyond the first order, i.e., the Giachetti-Tognetti-Feynman-Kleinert variational approach, for realistic chemical applications. By making use of the approximation of independent instantaneous normal modes (INM), the AIF-PI method can readily be applied to many-body systems. Previously, we have shown that in the INM approximation, the AIF-PI method is accurate for computing the quantum partition function of a water molecule (3 degrees of freedom) and the quantum correction factor for the collinear H(3) reaction rate (2 degrees of freedom). In this work, the accuracy and properties of the KP theory are further investigated by using the first three order perturbations on an asymmetric double-well potential, the bond vibrations of H(2), HF, and HCl represented by the Morse potential, and a proton-transfer barrier modeled by the Eckart potential. The zero-point energy, quantum partition function, and tunneling factor for these systems have been determined and are found to be in excellent agreement with the exact quantum results. Using our new analytical results at the zero-temperature limit, we show that the minimum value of the computed centroid potential in the KP theory is in excellent agreement with the ground state energy (zero-point energy) and the position of the centroid potential minimum is the expectation value of particle position in wave mechanics. The fast convergent property of the KP theory is further examined in comparison with results from the traditional Rayleigh-Ritz variational approach and Rayleigh-Schrödinger perturbation theory in wave mechanics. The present method can be used for thermodynamic and quantum dynamic calculations, including to systematically determine the exact value of zero-point energy and to study kinetic isotope effects for chemical reactions in solution and in enzymes.

Method and apparatus for executing a shift in a hybrid transmission

DOEpatents

Gupta, Pinaki; Kaminsky, Lawrence A; Demirovic, Besim

2013-09-03

A method for executing a transmission shift in a hybrid transmission including first and second electric machines includes executing a shift-through-neutral sequence from an initial transmission state to a target transmission state including executing an intermediate shift to neutral. Upon detecting a change in an output torque request while executing the shift-through-neutral sequence, possible recovery shift paths are identified. Available ones of the possible recovery shift paths are identified and a shift cost for each said available recovery shift path is evaluated. The available recovery shift path having a minimum shift cost is selected as a preferred recovery shift path and is executed to achieve a non-neutral transmission state.

Trajectory Generation and Path Planning for Autonomous Aerobots

NASA Technical Reports Server (NTRS)

Sharma, Shivanjli; Kulczycki, Eric A.; Elfes, Alberto

2007-01-01

This paper presents global path planning algorithms for the Titan aerobot based on user defined waypoints in 2D and 3D space. The algorithms were implemented using information obtained through a planner user interface. The trajectory planning algorithms were designed to accurately represent the aerobot's characteristics, such as minimum turning radius. Additionally, trajectory planning techniques were implemented to allow for surveying of a planar area based solely on camera fields of view, airship altitude, and the location of the planar area's perimeter. The developed paths allow for planar navigation and three-dimensional path planning. These calculated trajectories are optimized to produce the shortest possible path while still remaining within realistic bounds of airship dynamics.

Research and application of genetic algorithm in path planning of logistics distribution vehicle

NASA Astrophysics Data System (ADS)

Wang, Yong; Zhou, Heng; Wang, Ying

2017-08-01

The core of the logistics distribution system is the vehicle routing planning, research path planning problem, provide a better solution has become an important issue. In order to provide the decision support for logistics and distribution operations, this paper studies the problem of vehicle routing with capacity constraints (CVRP). By establishing a mathematical model, the genetic algorithm is used to plan the path of the logistics vehicle to meet the minimum logistics and transportation costs.

Nonlinear Control Theory for Missile Autopilot Design.

DTIC Science & Technology

1987-04-24

minimum-time controller which includes constraints on both controls and angle-of-attack is developed and an example is given. -12- - - -~ *% PO PmCF E- A...constructed. In this case, some ideas from robotics on minimum-time trajectory planning under path constraints (see, e.g., Rajan (1985), Sahar and...Auto Cont., Vol. AC-29, No. 4, p. 361. Rajan, V.T. (1985), "Minimum-Time Trajectory Planning ", Proc IEEE Kobotics and Automation Conf., St. Louis. Reed

The Future of US Nuclear Deterrence and the Impact of the Global Zero Movement

DTIC Science & Technology

2013-02-10

The most appealing GZC recommendation is for a de facto minimum deterrence model en route to GZ. To its detriment, however, the GZC proposal relies...difficult to dispute that this path leads, at least eventually, to a minimum deterrence model . It is likely that the US can continue to wield a...instead, a capable, credible deterrent is critical to countering these threats and is especially so in a minimum deterrence model . Two key

Optical multi-species gas monitoring sensor and system

NASA Technical Reports Server (NTRS)

Korman, Valentin (Inventor); Polzin, Kurt A. (Inventor)

2012-01-01

The system includes at least one light source generating light energy having a corresponding wavelength. The system's sensor is based on an optical interferometer that receives light energy from each light source. The interferometer includes a free-space optical path disposed in an environment of interest. The system's sensor includes an optical device disposed in the optical path that causes light energy of a first selected wavelength to continue traversing the optical path whereas light energy of at least one second selected wavelength is directed away from the optical path. The interferometer generates an interference between the light energy of the first selected wavelength so-traversing the optical path with the light energy at the corresponding wavelength incident on the optical interferometer. A first optical detector detects the interference. At least one second detector detects the light energy at the at least one second selected wavelength directed away from the optical path.

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.

Guidance of a Solar Sail Spacecraft to the Sun - L(2) Point.

NASA Astrophysics Data System (ADS)

Hur, Sun Hae

The guidance of a solar sail spacecraft along a minimum-time path from an Earth orbit to a region near the Sun-Earth L_2 libration point is investigated. Possible missions to this point include a spacecraft "listening" for possible extra-terrestrial electromagnetic signals and a science payload to study the geomagnetic tail. A key advantage of the solar sail is that it requires no fuel. The control variables are the sail angles relative to the Sun-Earth line. The thrust is very small, on the order of 1 mm/s^2, and its magnitude and direction are highly coupled. Despite this limited controllability, the "free" thrust can be used for a wide variety of terminal conditions including halo orbits. If the Moon's mass is lumped with the Earth, there are quasi-equilibrium points near L_2. However, they are unstable so that some form of station keeping is required, and the sail can provide this without any fuel usage. In the two-dimensional case, regulating about a nominal orbit is shown to require less control and result in smaller amplitude error response than regulating about a quasi-equilibrium point. In the three-dimensional halo orbit case, station keeping using periodically varying gains is demonstrated. To compute the minimum-time path, the trajectory is divided into two segments: the spiral segment and the transition segment. The spiral segment is computed using a control law that maximizes the rate of energy increase at each time. The transition segment is computed as the solution of the time-optimal control problem from the endpoint of the spiral to the terminal point. It is shown that the path resulting from this approximate strategy is very close to the exact optimal path. For the guidance problem, the approximate strategy in the spiral segment already gives a nonlinear full-state feedback law. However, for large perturbations, follower guidance using an auxiliary propulsion is used for part of the spiral. In the transition segment, neighboring extremal feedback guidance using the solar sail, with feedforward control only near the terminal point, is used to correct perturbations in the initial conditions.

Thermal Stability of Al2O3/Silicone Composites as High-Temperature Encapsulants

NASA Astrophysics Data System (ADS)

Yao, Yiying

Underwater gliders are robust and long endurance ocean sampling platforms that are increasingly being deployed in coastal regions. This new environment is characterized by shallow waters and significant currents that can challenge the mobility of these efficient (but traditionally slow moving) vehicles. This dissertation aims to improve the performance of shallow water underwater gliders through path planning. The path planning problem is formulated for a dynamic particle (or "kinematic car") model. The objective is to identify the path which satisfies specified boundary conditions and minimizes a particular cost. Several cost functions are considered. The problem is addressed using optimal control theory. The length scales of interest for path planning are within a few turn radii. First, an approach is developed for planning minimum-time paths, for a fixed speed glider, that are sub-optimal but are guaranteed to be feasible in the presence of unknown time-varying currents. Next the minimum-time problem for a glider with speed controls, that may vary between the stall speed and the maximum speed, is solved. Last, optimal paths that minimize change in depth (equivalently, maximize range) are investigated. Recognizing that path planning alone cannot overcome all of the challenges associated with significant currents and shallow waters, the design of a novel underwater glider with improved capabilities is explored. A glider with a pneumatic buoyancy engine (allowing large, rapid buoyancy changes) and a cylindrical moving mass mechanism (generating large pitch and roll moments) is designed, manufactured, and tested to demonstrate potential improvements in speed and maneuverability.

Looping probabilities of elastic chains: a path integral approach.

PubMed

Cotta-Ramusino, Ludovica; Maddocks, John H

2010-11-01

We consider an elastic chain at thermodynamic equilibrium with a heat bath, and derive an approximation to the probability density function, or pdf, governing the relative location and orientation of the two ends of the chain. Our motivation is to exploit continuum mechanics models for the computation of DNA looping probabilities, but here we focus on explaining the novel analytical aspects in the derivation of our approximation formula. Accordingly, and for simplicity, the current presentation is limited to the illustrative case of planar configurations. A path integral formalism is adopted, and, in the standard way, the first approximation to the looping pdf is obtained from a minimal energy configuration satisfying prescribed end conditions. Then we compute an additional factor in the pdf which encompasses the contributions of quadratic fluctuations about the minimum energy configuration along with a simultaneous evaluation of the partition function. The original aspects of our analysis are twofold. First, the quadratic Lagrangian describing the fluctuations has cross-terms that are linear in first derivatives. This, seemingly small, deviation from the structure of standard path integral examples complicates the necessary analysis significantly. Nevertheless, after a nonlinear change of variable of Riccati type, we show that the correction factor to the pdf can still be evaluated in terms of the solution to an initial value problem for the linear system of Jacobi ordinary differential equations associated with the second variation. The second novel aspect of our analysis is that we show that the Hamiltonian form of these linear Jacobi equations still provides the appropriate correction term in the inextensible, unshearable limit that is commonly adopted in polymer physics models of, e.g. DNA. Prior analyses of the inextensible case have had to introduce nonlinear and nonlocal integral constraints to express conditions on the relative displacement of the end points. Our approximation formula for the looping pdf is of quite general applicability as, in contrast to most prior approaches, no assumption is made of either uniformity of the elastic chain, nor of a straight intrinsic shape. If the chain is uniform the Jacobi system evaluated at certain minimum energy configurations has constant coefficients. In such cases our approximate pdf can be evaluated in an entirely explicit, closed form. We illustrate our analysis with a planar example of this type and compute an approximate probability of cyclization, i.e., of forming a closed loop, from a uniform elastic chain whose intrinsic shape is an open circular arc.

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.

Computed potential energy surfaces for chemical reactions

NASA Technical Reports Server (NTRS)

Walch, Stephen P.

1988-01-01

The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.

Laser Doppler systems in atmospheric turbulence

NASA Technical Reports Server (NTRS)

Murty, S. S. R.

1976-01-01

The loss of heterodyne signal power for the Marshall Space Flight Center laser Doppler system due to the random changes in the atmospheric index of refraction is investigated. The current status in the physics of low energy laser propagation through turbulent atmosphere is presented. The analysis and approximate evaluation of the loss of the heterodyne signal power due to the atmospheric absorption, scattering, and turbulence are estimated for the conditions of the January 1973 flight tests. Theoretical and experimental signal to noise values are compared. Maximum and minimum values of the atmospheric attenuation over a two way path of 20 km range are calculated as a function of altitude using models of atmosphere, aerosol concentration, and turbulence.

Preferential flow in connected soil structures and the principle of "maximum energy dissipation": A thermodynamic perspective

NASA Astrophysics Data System (ADS)

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

2009-04-01

"There is preferential flow at all scales"? This was a key message in a talk on ?Idle thoughts on a unifying theory of catchment hydrology? given by Bloeschl (2006). In this context ?preferential flow? was used to address rapid water flow along spatially connected flow paths of minimum flow resistance. Preferential flow seems in fact rather the rule than the exception. It occurs locally in non capillary macropores, at the hillslope scale in surface rills or through subsurface pipes. Rapid flow in connected biopores or sometimes shrinkage cracks is today accepted to play a key role for transport of agrochemicals in cohesive soils. The spatial distribution of worm burrows in the landscape may, furthermore, exert crucial control on rainfall runoff response and sediment yields at the hillslope and catchment scales. However, even if the population of connected biopores/macropores is known in soil we struggle in predicting onset, timing and strength of preferential flow events. Preferential flow is an intermittent, threshold phenomenon. Onset and intensity seems to be determined by the strength of the rainfall forcing and the wetness state of the soil. Furthermore, burrows of deep digging aenecic earthworms can ? even when being abandoned ? persist over decades as suggested by accumulation of clay particles or even radio nuclides. Thus, these structures ?survive? severe rainfall and subsurface flow events and still remain functional in the hydrological system. Why is it sometimes ?favourable? to take flow paths of minimum flow resistance and sometimes not? Why do these flow paths/ structures persist such a long time? Following Kleidon and Schimansky (2008) we suggest that a thermodynamic perspective ? looking at soil water flow as dissipative process in an open, non equilibrium thermodynamic system ? may help unrevealing these questions. However, we suggest a complementary perspective on soil water flow focusing rather on entropy production but on dissipation of Helmholtz free energy. Thermodynamic equilibrium is a state of minimum free energy. The latter is determined by potential energy and capillary energy in soil, which in turn strongly depends on soil moisture, pore size distribution and depth to groundwater. The objective of this study is threefold. First, we will introduce the necessary theoretical background. Second we suggest ? based on simulations with a physically based hydrological model ? that water flow in connected preferential pathways assures a faster relaxation towards thermodynamic equilibrium through a faster drainage of ?excess water? and a faster redistribution of ?capillary water? within the soil. The latter process is of prime importance in case of cohesive soils where the pore size distribution is dominated by medium and small pores. Third, an application of a physically based hydrological model to predict water flow and runoff response from a pristine catchment in the Chilenean Andes underpins this hypothesis. Behavioral model structures that allow a good match of the observed hydrographs turned out to be most efficient in dissipating free energy by means of preferential flow. It seems that a population of connected preferential pathways is favourable both for resilience and stability of these soils during extreme events and to retain water resources for the ecosystem at the same time. We suggest that this principle of ?maximum energy dissipation? may on the long term help us to better understand why soil structures remain stable, threshold nature of preferential as well as offer a means to further reduce model structural uncertainty. Bloeschl, G. 2006. Idle thoughts on a unifying theory of catchment Hydrology. Geophysical Research Abstracts, Vol. 8, 10677, 2006 SRef-ID: 1607-7962/gra/EGU06-A-10677 European Geosciences Union 2006 Kleidon, A., and S. Schymanski (2008), Thermodynamics and optimality of the water budget on land: A review, Geophys. Res. Lett., 35, L20404, doi:10.1029/ 2008GL035393.

From Bunsen Burners to Fuel Cells: Invoking Energy Transducers to Exemplify "Paths" and Unify the Energy-Related Concepts of Thermochemistry and Thermodynamics

ERIC Educational Resources Information Center

Hladky, Paul W.

2009-01-01

The conversion of chemical energy entirely into thermal energy by Bunsen burners and into thermal energy and electrical energy by fuel cells of varying efficiencies illustrates different paths by which a chemical reaction can occur. Using the efficiency of producing electrical energy as a path label allows all of the energy-related quantities to…

Integrated Analysis and Visualization of Group Differences in Structural and Functional Brain Connectivity: Applications in Typical Ageing and Schizophrenia.

PubMed

Langen, Carolyn D; White, Tonya; Ikram, M Arfan; Vernooij, Meike W; Niessen, Wiro J

2015-01-01

Structural and functional brain connectivity are increasingly used to identify and analyze group differences in studies of brain disease. This study presents methods to analyze uni- and bi-modal brain connectivity and evaluate their ability to identify differences. Novel visualizations of significantly different connections comparing multiple metrics are presented. On the global level, "bi-modal comparison plots" show the distribution of uni- and bi-modal group differences and the relationship between structure and function. Differences between brain lobes are visualized using "worm plots". Group differences in connections are examined with an existing visualization, the "connectogram". These visualizations were evaluated in two proof-of-concept studies: (1) middle-aged versus elderly subjects; and (2) patients with schizophrenia versus controls. Each included two measures derived from diffusion weighted images and two from functional magnetic resonance images. The structural measures were minimum cost path between two anatomical regions according to the "Statistical Analysis of Minimum cost path based Structural Connectivity" method and the average fractional anisotropy along the fiber. The functional measures were Pearson's correlation and partial correlation of mean regional time series. The relationship between structure and function was similar in both studies. Uni-modal group differences varied greatly between connectivity types. Group differences were identified in both studies globally, within brain lobes and between regions. In the aging study, minimum cost path was highly effective in identifying group differences on all levels; fractional anisotropy and mean correlation showed smaller differences on the brain lobe and regional levels. In the schizophrenia study, minimum cost path and fractional anisotropy showed differences on the global level and within brain lobes; mean correlation showed small differences on the lobe level. Only fractional anisotropy and mean correlation showed regional differences. The presented visualizations were helpful in comparing and evaluating connectivity measures on multiple levels in both studies.

On Channel-Discontinuity-Constraint Routing in Wireless Networks☆

PubMed Central

Sankararaman, Swaminathan; Efrat, Alon; Ramasubramanian, Srinivasan; Agarwal, Pankaj K.

2011-01-01

Multi-channel wireless networks are increasingly deployed as infrastructure networks, e.g. in metro areas. Network nodes frequently employ directional antennas to improve spatial throughput. In such networks, between two nodes, it is of interest to compute a path with a channel assignment for the links such that the path and link bandwidths are the same. This is achieved when any two consecutive links are assigned different channels, termed as “Channel-Discontinuity-Constraint” (CDC). CDC-paths are also useful in TDMA systems, where, preferably, consecutive links are assigned different time-slots. In the first part of this paper, we develop a t-spanner for CDC-paths using spatial properties; a sub-network containing O(n/θ) links, for any θ > 0, such that CDC-paths increase in cost by at most a factor t = (1−2 sin (θ/2))−2. We propose a novel distributed algorithm to compute the spanner using an expected number of O(n log n) fixed-size messages. In the second part, we present a distributed algorithm to find minimum-cost CDC-paths between two nodes using O(n2) fixed-size messages, by developing an extension of Edmonds’ algorithm for minimum-cost perfect matching. In a centralized implementation, our algorithm runs in O(n2) time improving the previous best algorithm which requires O(n3) running time. Moreover, this running time improves to O(n/θ) when used in conjunction with the spanner developed. PMID:24443646

Predicting Shear Transformation Events in Metallic Glasses

NASA Astrophysics Data System (ADS)

Xu, Bin; Falk, Michael L.; Li, J. F.; Kong, L. T.

2018-03-01

Shear transformation is the elementary process for plastic deformation of metallic glasses, the prediction of the occurrence of the shear transformation events is therefore of vital importance to understand the mechanical behavior of metallic glasses. In this Letter, from the view of the potential energy landscape, we find that the protocol-dependent behavior of shear transformation is governed by the stress gradient along its minimum energy path and we propose a framework as well as an atomistic approach to predict the triggering strains, locations, and structural transformations of the shear transformation events under different shear protocols in metallic glasses. Verification with a model Cu64 Zr36 metallic glass reveals that the prediction agrees well with athermal quasistatic shear simulations. The proposed framework is believed to provide an important tool for developing a quantitative understanding of the deformation processes that control mechanical behavior of metallic glasses.

Predicting Shear Transformation Events in Metallic Glasses.

PubMed

Xu, Bin; Falk, Michael L; Li, J F; Kong, L T

2018-03-23

Shear transformation is the elementary process for plastic deformation of metallic glasses, the prediction of the occurrence of the shear transformation events is therefore of vital importance to understand the mechanical behavior of metallic glasses. In this Letter, from the view of the potential energy landscape, we find that the protocol-dependent behavior of shear transformation is governed by the stress gradient along its minimum energy path and we propose a framework as well as an atomistic approach to predict the triggering strains, locations, and structural transformations of the shear transformation events under different shear protocols in metallic glasses. Verification with a model Cu_{64}Zr_{36} metallic glass reveals that the prediction agrees well with athermal quasistatic shear simulations. The proposed framework is believed to provide an important tool for developing a quantitative understanding of the deformation processes that control mechanical behavior of metallic glasses.

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.

Modeling chain folding in protein-constrained circular DNA.

PubMed Central

Martino, J A; Olson, W K

1998-01-01

An efficient method for sampling equilibrium configurations of DNA chains binding one or more DNA-bending proteins is presented. The technique is applied to obtain the tertiary structures of minimal bending energy for a selection of dinucleosomal minichromosomes that differ in degree of protein-DNA interaction, protein spacing along the DNA chain contour, and ring size. The protein-bound portions of the DNA chains are represented by tight, left-handed supercoils of fixed geometry. The protein-free regions are modeled individually as elastic rods. For each random spatial arrangement of the two nucleosomes assumed during a stochastic search for the global minimum, the paths of the flexible connecting DNA segments are determined through a numerical solution of the equations of equilibrium for torsionally relaxed elastic rods. The minimal energy forms reveal how protein binding and spacing and plasmid size differentially affect folding and offer new insights into experimental minichromosome systems. PMID:9591675

An optimized surface plasmon photovoltaic structure using energy transfer between discrete nano-particles.

PubMed

Lin, Albert; Fu, Sze-Ming; Chung, Yen-Kai; Lai, Shih-Yun; Tseng, Chi-Wei

2013-01-14

Surface plasmon enhancement has been proposed as a way to achieve higher absorption for thin-film photovoltaics, where surface plasmon polariton(SPP) and localized surface plasmon (LSP) are shown to provide dense near field and far field light scattering. Here it is shown that controlled far-field light scattering can be achieved using successive coupling between surface plasmonic (SP) nano-particles. Through genetic algorithm (GA) optimization, energy transfer between discrete nano-particles (ETDNP) is identified, which enhances solar cell efficiency. The optimized energy transfer structure acts like lumped-element transmission line and can properly alter the direction of photon flow. Increased in-plane component of wavevector is thus achieved and photon path length is extended. In addition, Wood-Rayleigh anomaly, at which transmission minimum occurs, is avoided through GA optimization. Optimized energy transfer structure provides 46.95% improvement over baseline planar cell. It achieves larger angular scattering capability compared to conventional surface plasmon polariton back reflector structure and index-guided structure due to SP energy transfer through mode coupling. Via SP mediated energy transfer, an alternative way to control the light flow inside thin-film is proposed, which can be more efficient than conventional index-guided mode using total internal reflection (TIR).

Thermodynamic and Kinetic Properties of Intrinsic Defects and Mg Transmutants in 3C-SiC Determined by Density Functional Theory

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

Hu, Shenyang Y.; Setyawan, Wahyu; Van Ginhoven, Renee M.

2014-02-20

Density functional theory (DFT) is used to calculate the thermodynamic and kinetic properties of transmutant Mg in 3C-SiC due to high-energy neutron irradiation associated with the fusion nuclear environment. The formation and binding energies of intrinsic defects, Mg-related defects, and clusters in 3C-SiC are systematically calculated. The minimum energy paths and activation energies during point defect migration and small cluster evolution are studied using a generalized solid-state elastic band (G-SSNEB) method with DFT energy calculations. Stable defect structures and possible defect migration mechanisms are identified. The evolution of binding energies during Mg2Si formation demonstrates that the formation of Mg2Si needsmore » to overcome a critical nucleus size and nucleation barrier. It is also found that a compressive stress field exists around the Mg2Si nucleus. These data are important inputs in meso- and macro-scale modeling and experiments to understand and predict the impact of Mg on phase stability, microstructure evolution, and performance of SiC and SiC-based materials during long-term neutron exposures.« less

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

Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding.

PubMed

Goldman, Nir; Aradi, Bálint; Lindsey, Rebecca K; Fried, Laurence E

2018-05-08

We detail the creation of a multicenter density functional tight binding (DFTB) model for hydrogen on δ-plutonium, using a framework of new Slater-Koster interaction parameters and a repulsive energy based on the Chebyshev Interaction Model for Efficient Simulation (ChIMES), where two- and three-center atomic interactions are represented by linear combinations of Chebyshev polynomials. We find that our DFTB/ChIMES model yields a total electron density of states for bulk δ-Pu that compares well to that from Density Functional Theory, as well as to a grid of energy calculations representing approximate H 2 dissociation paths on the δ-Pu (100) surface. We then perform molecular dynamics simulations and minimum energy pathway calculations to determine the energetics of surface dissociation and subsurface diffusion on the (100) and (111) surfaces. Our approach allows for the efficient creation of multicenter repulsive energies with a relatively small investment in initial DFT calculations. Our efforts are particularly pertinent to studies that rely on quantum calculations for interpretation and validation, such as experimental determination of chemical reactivity both on surfaces and in condensed phases.

Thermal Storage System for Electric Vehicle Cabin Heating Component and System Analysis

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

LaClair, Tim J; Gao, Zhiming; Abdelaziz, Omar

Cabin heating of current electric vehicle (EV) designs is typically provided using electrical energy from the traction battery, since waste heat is not available from an engine as in the case of a conventional automobile. In very cold climatic conditions, the power required for space heating of an EV can be of a similar magnitude to that required for propulsion of the vehicle. As a result, its driving range can be reduced very significantly during the winter season, which limits consumer acceptance of EVs and results in increased battery costs to achieve a minimum range while ensuring comfort to themore » EV driver. To minimize the range penalty associated with EV cabin heating, a novel climate control system that includes thermal energy storage from an advanced phase change material (PCM) has been designed for use in EVs and plug-in hybrid electric vehicles (PHEVs). The present paper focuses on the modeling and analysis of this electrical PCM-Assisted Thermal Heating System (ePATHS) and is a companion to the paper Design and Testing of a Thermal Storage System for Electric Vehicle Cabin Heating. A detailed heat transfer model was developed to simulate the PCM heat exchanger that is at the heart of the ePATHS and was subsequently used to analyze and optimize its design. The results from this analysis were integrated into a MATLAB Simulink system model to simulate the fluid flow, pressure drop and heat transfer in all components of the ePATHS. The system model was then used to predict the performance of the climate control system in the vehicle and to evaluate control strategies needed to achieve the desired temperature control in the cabin. The analysis performed to design the ePATHS is described in detail and the system s predicted performance in a vehicle HVAC system is presented.« less

Minimum Action Path Theory Reveals the Details of Stochastic Transitions Out of Oscillatory States

NASA Astrophysics Data System (ADS)

de la Cruz, Roberto; Perez-Carrasco, Ruben; Guerrero, Pilar; Alarcon, Tomas; Page, Karen M.

2018-03-01

Cell state determination is the outcome of intrinsically stochastic biochemical reactions. Transitions between such states are studied as noise-driven escape problems in the chemical species space. Escape can occur via multiple possible multidimensional paths, with probabilities depending nonlocally on the noise. Here we characterize the escape from an oscillatory biochemical state by minimizing the Freidlin-Wentzell action, deriving from it the stochastic spiral exit path from the limit cycle. We also use the minimized action to infer the escape time probability density function.

Minimum Action Path Theory Reveals the Details of Stochastic Transitions Out of Oscillatory States.

PubMed

de la Cruz, Roberto; Perez-Carrasco, Ruben; Guerrero, Pilar; Alarcon, Tomas; Page, Karen M

2018-03-23

Cell state determination is the outcome of intrinsically stochastic biochemical reactions. Transitions between such states are studied as noise-driven escape problems in the chemical species space. Escape can occur via multiple possible multidimensional paths, with probabilities depending nonlocally on the noise. Here we characterize the escape from an oscillatory biochemical state by minimizing the Freidlin-Wentzell action, deriving from it the stochastic spiral exit path from the limit cycle. We also use the minimized action to infer the escape time probability density function.

Optimal short-range trajectories for helicopters

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

Slater, G.L.; Erzberger, H.

1982-12-01

An optimal flight path algorithm using a simplified altitude state model and a priori climb cruise descent flight profile was developed and applied to determine minimum fuel and minimum cost trajectories for a helicopter flying a fixed range trajectory. In addition, a method was developed for obtaining a performance model in simplified form which is based on standard flight manual data and which is applicable to the computation of optimal trajectories. The entire performance optimization algorithm is simple enough that on line trajectory optimization is feasible with a relatively small computer. The helicopter model used is the Silorsky S-61N. Themore » results show that for this vehicle the optimal flight path and optimal cruise altitude can represent a 10% fuel saving on a minimum fuel trajectory. The optimal trajectories show considerable variability because of helicopter weight, ambient winds, and the relative cost trade off between time and fuel. In general, reasonable variations from the optimal velocities and cruise altitudes do not significantly degrade the optimal cost. For fuel optimal trajectories, the optimum cruise altitude varies from the maximum (12,000 ft) to the minimum (0 ft) depending on helicopter weight.« less

Adaptive feedforward control of non-minimum phase structural systems

NASA Astrophysics Data System (ADS)

Vipperman, J. S.; Burdisso, R. A.

1995-06-01

Adaptive feedforward control algorithms have been effectively applied to stationary disturbance rejection. For structural systems, the ideal feedforward compensator is a recursive filter which is a function of the transfer functions between the disturbance and control inputs and the error sensor output. Unfortunately, most control configurations result in a non-minimum phase control path; even a collocated control actuator and error sensor will not necessarily produce a minimum phase control path in the discrete domain. Therefore, the common practice is to choose a suitable approximation of the ideal compensator. In particular, all-zero finite impulse response (FIR) filters are desirable because of their inherent stability for adaptive control approaches. However, for highly resonant systems, large order filters are required for broadband applications. In this work, a control configuration is investigated for controlling non-minimum phase lightly damped structural systems. The control approach uses low order FIR filters as feedforward compensators in a configuration that has one more control actuator than error sensors. The performance of the controller was experimentally evaluated on a simply supported plate under white noise excitation for a two-input, one-output (2I1O) system. The results show excellent error signal reduction, attesting to the effectiveness of the method.

Energy-optimal path planning by stochastic dynamically orthogonal level-set optimization

NASA Astrophysics Data System (ADS)

Subramani, Deepak N.; Lermusiaux, Pierre F. J.

2016-04-01

A stochastic optimization methodology is formulated for computing energy-optimal paths from among time-optimal paths of autonomous vehicles navigating in a dynamic flow field. Based on partial differential equations, the methodology rigorously leverages the level-set equation that governs time-optimal reachability fronts for a given relative vehicle-speed function. To set up the energy optimization, the relative vehicle-speed and headings are considered to be stochastic and new stochastic Dynamically Orthogonal (DO) level-set equations are derived. Their solution provides the distribution of time-optimal reachability fronts and corresponding distribution of time-optimal paths. An optimization is then performed on the vehicle's energy-time joint distribution to select the energy-optimal paths for each arrival time, among all stochastic time-optimal paths for that arrival time. Numerical schemes to solve the reduced stochastic DO level-set equations are obtained, and accuracy and efficiency considerations are discussed. These reduced equations are first shown to be efficient at solving the governing stochastic level-sets, in part by comparisons with direct Monte Carlo simulations. To validate the methodology and illustrate its accuracy, comparisons with semi-analytical energy-optimal path solutions are then completed. In particular, we consider the energy-optimal crossing of a canonical steady front and set up its semi-analytical solution using a energy-time nested nonlinear double-optimization scheme. We then showcase the inner workings and nuances of the energy-optimal path planning, considering different mission scenarios. Finally, we study and discuss results of energy-optimal missions in a wind-driven barotropic quasi-geostrophic double-gyre ocean circulation.

Liquid Level Sensing System

NASA Technical Reports Server (NTRS)

Korman, Valentin (Inventor); Wiley, John T. (Inventor); Duffell, Amanda G. (Inventor)

2014-01-01

A liquid level sensing system includes waveguides disposed in a liquid and distributed along a path with a gap between adjacent waveguides. A source introduces electromagnetic energy into the waveguides at a first end of the path. A portion of the electromagnetic energy exits the waveguides at a second end of the path. A detector measures the portion of the electromagnetic energy exiting the second end of the path.

Advances in Chemical and Structural Characterization of Concretion with Implications for Modeling Marine Corrosion

NASA Astrophysics Data System (ADS)

Johnson, Donald L.; DeAngelis, Robert J.; Medlin, Dana J.; Carr, James D.; Conlin, David L.

2014-05-01

The Weins number model and concretion equivalent corrosion rate methodology were developed as potential minimum-impact, cost-effective techniques to determine corrosion damage on submerged steel structures. To apply the full potential of these technologies, a detailed chemical and structural characterization of the concretion (hard biofouling) that transforms into iron bearing minerals is required. The fractions of existing compounds and the quantitative chemistries are difficult to determine from x-ray diffraction. Environmental scanning electron microscopy was used to present chemical compositions by means of energy-dispersive spectroscopy (EDS). EDS demonstrates the chemical data in mapping format or in point or selected area chemistries. Selected-area EDS data collection at precise locations is presented in terms of atomic percent. The mechanism of formation and distribution of the iron-bearing mineral species at specific locations will be presented. Based on water retention measurements, porosity in terms of void volume varies from 15 v/o to 30 v/o (vol.%). The void path displayed by scanning electron microscopy imaging illustrates the tortuous path by which oxygen migrates in the water phase within the concretion from seaside to metalside.

Truncation-based energy weighting string method for efficiently resolving small energy barriers

NASA Astrophysics Data System (ADS)

Carilli, Michael F.; Delaney, Kris T.; Fredrickson, Glenn H.

2015-08-01

The string method is a useful numerical technique for resolving minimum energy paths in rare-event barrier-crossing problems. However, when applied to systems with relatively small energy barriers, the string method becomes inconvenient since many images trace out physically uninteresting regions where the barrier has already been crossed and recrossing is unlikely. Energy weighting alleviates this difficulty to an extent, but typical implementations still require the string's endpoints to evolve to stable states that may be far from the barrier, and deciding upon a suitable energy weighting scheme can be an iterative process dependent on both the application and the number of images used. A second difficulty arises when treating nucleation problems: for later images along the string, the nucleus grows to fill the computational domain. These later images are unphysical due to confinement effects and must be discarded. In both cases, computational resources associated with unphysical or uninteresting images are wasted. We present a new energy weighting scheme that eliminates all of the above difficulties by actively truncating the string as it evolves and forcing all images, including the endpoints, to remain within and cover uniformly a desired barrier region. The calculation can proceed in one step without iterating on strategy, requiring only an estimate of an energy value below which images become uninteresting.

Feasible Path Generation Using Bezier Curves for Car-Like Vehicle

NASA Astrophysics Data System (ADS)

Latip, Nor Badariyah Abdul; Omar, Rosli

2017-08-01

When planning a collision-free path for an autonomous vehicle, the main criteria that have to be considered are the shortest distance, lower computation time and completeness, i.e. a path can be found if one exists. Besides that, a feasible path for the autonomous vehicle is also crucial to guarantee that the vehicle can reach the target destination considering its kinematic constraints such as non-holonomic and minimum turning radius. In order to address these constraints, Bezier curves is applied. In this paper, Bezier curves are modeled and simulated using Matlab software and the feasibility of the resulting path is analyzed. Bezier curve is derived from a piece-wise linear pre-planned path. It is found that the Bezier curves has the capability of making the planned path feasible and could be embedded in a path planning algorithm for an autonomous vehicle with kinematic constraints. It is concluded that the length of segments of the pre-planned path have to be greater than a nominal value, derived from the vehicle wheelbase, maximum steering angle and maximum speed to ensure the path for the autonomous car is feasible.

Stepwise Catalytic Mechanism via Short-Lived Intermediate Inferred from Combined QM/MM MERP and PES Calculations on Retaining Glycosyltransferase ppGalNAcT2

PubMed Central

Trnka, Tomáš; Kozmon, Stanislav; Tvaroška, Igor; Koča, Jaroslav

2015-01-01

The glycosylation of cell surface proteins plays a crucial role in a multitude of biological processes, such as cell adhesion and recognition. To understand the process of protein glycosylation, the reaction mechanisms of the participating enzymes need to be known. However, the reaction mechanism of retaining glycosyltransferases has not yet been sufficiently explained. Here we investigated the catalytic mechanism of human isoform 2 of the retaining glycosyltransferase polypeptide UDP-GalNAc transferase by coupling two different QM/MM-based approaches, namely a potential energy surface scan in two distance difference dimensions and a minimum energy reaction path optimisation using the Nudged Elastic Band method. Potential energy scan studies often suffer from inadequate sampling of reactive processes due to a predefined scan coordinate system. At the same time, path optimisation methods enable the sampling of a virtually unlimited number of dimensions, but their results cannot be unambiguously interpreted without knowledge of the potential energy surface. By combining these methods, we have been able to eliminate the most significant sources of potential errors inherent to each of these approaches. The structural model is based on the crystal structure of human isoform 2. In the QM/MM method, the QM region consists of 275 atoms, the remaining 5776 atoms were in the MM region. We found that ppGalNAcT2 catalyzes a same-face nucleophilic substitution with internal return (SNi). The optimized transition state for the reaction is 13.8 kcal/mol higher in energy than the reactant while the energy of the product complex is 6.7 kcal/mol lower. During the process of nucleophilic attack, a proton is synchronously transferred to the leaving phosphate. The presence of a short-lived metastable oxocarbenium intermediate is likely, as indicated by the reaction energy profiles obtained using high-level density functionals. PMID:25849117

Stepwise catalytic mechanism via short-lived intermediate inferred from combined QM/MM MERP and PES calculations on retaining glycosyltransferase ppGalNAcT2.

PubMed

Trnka, Tomáš; Kozmon, Stanislav; Tvaroška, Igor; Koča, Jaroslav

2015-04-01

The glycosylation of cell surface proteins plays a crucial role in a multitude of biological processes, such as cell adhesion and recognition. To understand the process of protein glycosylation, the reaction mechanisms of the participating enzymes need to be known. However, the reaction mechanism of retaining glycosyltransferases has not yet been sufficiently explained. Here we investigated the catalytic mechanism of human isoform 2 of the retaining glycosyltransferase polypeptide UDP-GalNAc transferase by coupling two different QM/MM-based approaches, namely a potential energy surface scan in two distance difference dimensions and a minimum energy reaction path optimisation using the Nudged Elastic Band method. Potential energy scan studies often suffer from inadequate sampling of reactive processes due to a predefined scan coordinate system. At the same time, path optimisation methods enable the sampling of a virtually unlimited number of dimensions, but their results cannot be unambiguously interpreted without knowledge of the potential energy surface. By combining these methods, we have been able to eliminate the most significant sources of potential errors inherent to each of these approaches. The structural model is based on the crystal structure of human isoform 2. In the QM/MM method, the QM region consists of 275 atoms, the remaining 5776 atoms were in the MM region. We found that ppGalNAcT2 catalyzes a same-face nucleophilic substitution with internal return (SNi). The optimized transition state for the reaction is 13.8 kcal/mol higher in energy than the reactant while the energy of the product complex is 6.7 kcal/mol lower. During the process of nucleophilic attack, a proton is synchronously transferred to the leaving phosphate. The presence of a short-lived metastable oxocarbenium intermediate is likely, as indicated by the reaction energy profiles obtained using high-level density functionals.

Study of the Structural Stability in Intermetallics Using Displacive Transformation Paths

NASA Astrophysics Data System (ADS)

Sob, M.; Wang, L. G.; Vitek, V.

1997-03-01

Relative structural stability of TiAl, FeAl, NiAl and NiTi is studied by investigating displacive phase transformation paths. These include the well known tetragonal (Bain's) and trigonal deformation paths which correspond to large homogeneous straining, and also more complex paths that include the shuffling of atomic planes. The results of full-potential APW total energy calculations show that all higher-energy cubic structures studied are locally unstable with respect to some deformation modes. There may or may not be symmetry-dictated energy extrema corresponding to cubic lattices depending on the atomic ordering. However, other energy extrema that are not imposed by symmetry requirements occur along the transformation paths. Configurations corresponding to energy minima may represent metastable structures that can play an important role in interfaces and other extended defects.

Graphene oxide-based efficient and scalable solar desalination under one sun with a confined 2D water path

PubMed Central

Li, Xiuqiang; Xu, Weichao; Tang, Mingyao; Zhou, Lin; Zhu, Bin; Zhu, Shining; Zhu, Jia

2016-01-01

Because it is able to produce desalinated water directly using solar energy with minimum carbon footprint, solar steam generation and desalination is considered one of the most important technologies to address the increasingly pressing global water scarcity. Despite tremendous progress in the past few years, efficient solar steam generation and desalination can only be achieved for rather limited water quantity with the assistance of concentrators and thermal insulation, not feasible for large-scale applications. The fundamental paradox is that the conventional design of direct absorber−bulk water contact ensures efficient energy transfer and water supply but also has intrinsic thermal loss through bulk water. Here, enabled by a confined 2D water path, we report an efficient (80% under one-sun illumination) and effective (four orders salinity decrement) solar desalination device. More strikingly, because of minimized heat loss, high efficiency of solar desalination is independent of the water quantity and can be maintained without thermal insulation of the container. A foldable graphene oxide film, fabricated by a scalable process, serves as efficient solar absorbers (>94%), vapor channels, and thermal insulators. With unique structure designs fabricated by scalable processes and high and stable efficiency achieved under normal solar illumination independent of water quantity without any supporting systems, our device represents a concrete step for solar desalination to emerge as a complementary portable and personalized clean water solution. PMID:27872280

Graphene oxide-based efficient and scalable solar desalination under one sun with a confined 2D water path.

PubMed

Li, Xiuqiang; Xu, Weichao; Tang, Mingyao; Zhou, Lin; Zhu, Bin; Zhu, Shining; Zhu, Jia

2016-12-06

Because it is able to produce desalinated water directly using solar energy with minimum carbon footprint, solar steam generation and desalination is considered one of the most important technologies to address the increasingly pressing global water scarcity. Despite tremendous progress in the past few years, efficient solar steam generation and desalination can only be achieved for rather limited water quantity with the assistance of concentrators and thermal insulation, not feasible for large-scale applications. The fundamental paradox is that the conventional design of direct absorber-bulk water contact ensures efficient energy transfer and water supply but also has intrinsic thermal loss through bulk water. Here, enabled by a confined 2D water path, we report an efficient (80% under one-sun illumination) and effective (four orders salinity decrement) solar desalination device. More strikingly, because of minimized heat loss, high efficiency of solar desalination is independent of the water quantity and can be maintained without thermal insulation of the container. A foldable graphene oxide film, fabricated by a scalable process, serves as efficient solar absorbers (>94%), vapor channels, and thermal insulators. With unique structure designs fabricated by scalable processes and high and stable efficiency achieved under normal solar illumination independent of water quantity without any supporting systems, our device represents a concrete step for solar desalination to emerge as a complementary portable and personalized clean water solution.

Sodium Binding Sites and Permeation Mechanism in the NaChBac Channel: A Molecular Dynamics Study.

PubMed

Guardiani, Carlo; Rodger, P Mark; Fedorenko, Olena A; Roberts, Stephen K; Khovanov, Igor A

2017-03-14

NaChBac was the first discovered bacterial sodium voltage-dependent channel, yet computational studies are still limited due to the lack of a crystal structure. In this work, a pore-only construct built using the NavMs template was investigated using unbiased molecular dynamics and metadynamics. The potential of mean force (PMF) from the unbiased run features four minima, three of which correspond to sites IN, CEN, and HFS discovered in NavAb. During the run, the selectivity filter (SF) is spontaneously occupied by two ions, and frequent access of a third one is often observed. In the innermost sites IN and CEN, Na + is fully hydrated by six water molecules and occupies an on-axis position. In site HFS sodium interacts with a glutamate and a serine from the same subunit and is forced to adopt an off-axis placement. Metadynamics simulations biasing one and two ions show an energy barrier in the SF that prevents single-ion permeation. An analysis of the permeation mechanism was performed both computing minimum energy paths in the axial-axial PMF and through a combination of Markov state modeling and transition path theory. Both approaches reveal a knock-on mechanism involving at least two but possibly three ions. The currents predicted from the unbiased simulation using linear response theory are in excellent agreement with single-channel patch-clamp recordings.

Network Design for Reliability and Resilience to Attack

DTIC Science & Technology

2014-03-01

attacker can destroy n arcs in the network SPNI Shortest-Path Network-Interdiction problem TSP Traveling Salesman Problem UB upper bound UKR Ukraine...elimination from the traveling salesman problem (TSP). Literature calls a walk that does not contain a cycle a path [19]. The objective function in...arc lengths as random variables with known probability distributions. The m-median problem seeks to design a network with minimum average travel cost

The impact of u.s. Energy policy on international health: alternate paths into the future.

PubMed

Ratcliffe, J W; Merrill, J C

1982-01-01

Historical, sociological, and epidemiological research shows that international health and mortality levels are determined primarily not by health sector policies but, instead, by national and international policies that shape the broader sociopolitical and economic systems within which health sectors are embedded. Such policies have traditionally been considered to lie outside the domain of the health sector and, therefore, not of concern to health educators. One such national policy with the potential to powerfully influence international health and mortality levels is the looming choice between alternate American energy paths: the capital-intensive, large-scale, and centralized "hard" path of non-renewable energy resources; and the labor-intensive, small-scale, and decentralized "soft" path of renewable energy sources. Substantial effort has been directed to projecting the physical environmental impacts in the United States for both paths. But the social environmental impacts of each path and their implications for international health have been ignored. This article reviews links between alternate U.S. energy paths and alternate international health futures, and their implications for health educators around the world.

Separated-orbit bisected energy-recovered linear accelerator

DOEpatents

Douglas, David R.

2015-09-01

A separated-orbit bisected energy-recovered linear accelerator apparatus and method. The accelerator includes a first linac, a second linac, and a plurality of arcs of differing path lengths, including a plurality of up arcs, a plurality of downgoing arcs, and a full energy arc providing a path independent of the up arcs and downgoing arcs. The up arcs have a path length that is substantially a multiple of the RF wavelength and the full energy arc includes a path length that is substantially an odd half-integer multiple of the RF wavelength. Operation of the accelerator includes accelerating the beam utilizing the linacs and up arcs until the beam is at full energy, at full energy executing a full recirculation to the second linac using a path length that is substantially an odd half-integer of the RF wavelength, and then decelerating the beam using the linacs and downgoing arcs.

Cooperative organic mine avoidance path planning

NASA Astrophysics Data System (ADS)

McCubbin, Christopher B.; Piatko, Christine D.; Peterson, Adam V.; Donnald, Creighton R.; Cohen, David

2005-06-01

The JHU/APL Path Planning team has developed path planning techniques to look for paths that balance the utility and risk associated with different routes through a minefield. Extending on previous years' efforts, we investigated real-world Naval mine avoidance requirements and developed a tactical decision aid (TDA) that satisfies those requirements. APL has developed new mine path planning techniques using graph based and genetic algorithms which quickly produce near-minimum risk paths for complicated fitness functions incorporating risk, path length, ship kinematics, and naval doctrine. The TDA user interface, a Java Swing application that obtains data via Corba interfaces to path planning databases, allows the operator to explore a fusion of historic and in situ mine field data, control the path planner, and display the planning results. To provide a context for the minefield data, the user interface also renders data from the Digital Nautical Chart database, a database created by the National Geospatial-Intelligence Agency containing charts of the world's ports and coastal regions. This TDA has been developed in conjunction with the COMID (Cooperative Organic Mine Defense) system. This paper presents a description of the algorithms, architecture, and application produced.

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...

A two-stage path planning approach for multiple car-like robots based on PH curves and a modified harmony search algorithm

NASA Astrophysics Data System (ADS)

Zeng, Wenhui; Yi, Jin; Rao, Xiao; Zheng, Yun

2017-11-01

In this article, collision-avoidance path planning for multiple car-like robots with variable motion is formulated as a two-stage objective optimization problem minimizing both the total length of all paths and the task's completion time. Accordingly, a new approach based on Pythagorean Hodograph (PH) curves and Modified Harmony Search algorithm is proposed to solve the two-stage path-planning problem subject to kinematic constraints such as velocity, acceleration, and minimum turning radius. First, a method of path planning based on PH curves for a single robot is proposed. Second, a mathematical model of the two-stage path-planning problem for multiple car-like robots with variable motion subject to kinematic constraints is constructed that the first-stage minimizes the total length of all paths and the second-stage minimizes the task's completion time. Finally, a modified harmony search algorithm is applied to solve the two-stage optimization problem. A set of experiments demonstrate the effectiveness of the proposed approach.

Differential-Evolution Control Parameter Optimization for Unmanned Aerial Vehicle Path Planning

PubMed Central

Kok, Kai Yit; Rajendran, Parvathy

2016-01-01

The differential evolution algorithm has been widely applied on unmanned aerial vehicle (UAV) path planning. At present, four random tuning parameters exist for differential evolution algorithm, namely, population size, differential weight, crossover, and generation number. These tuning parameters are required, together with user setting on path and computational cost weightage. However, the optimum settings of these tuning parameters vary according to application. Instead of trial and error, this paper presents an optimization method of differential evolution algorithm for tuning the parameters of UAV path planning. The parameters that this research focuses on are population size, differential weight, crossover, and generation number. The developed algorithm enables the user to simply define the weightage desired between the path and computational cost to converge with the minimum generation required based on user requirement. In conclusion, the proposed optimization of tuning parameters in differential evolution algorithm for UAV path planning expedites and improves the final output path and computational cost. PMID:26943630

Magnetic properties of Mg12O12 nanocage doped with transition metal atoms (Mn, Fe, Co and Ni): DFT study

NASA Astrophysics Data System (ADS)

Javan, Masoud Bezi

2015-07-01

Binding energy of the Mg12O12 nanocage doped with transition metals (TM=Mn, Fe, Co and Ni) in endohedrally, exohedrally and substitutionally forms were studied using density functional theory with the generalized gradient approximation exchange-correlation functional along 6 different paths inside and outside of the Mg12O12 nanocage. The most stable structures were determined with full geometry optimization near the minimum of the binding energy curves of all the examined paths inside and outside of the Mg12O12 nanocage. The results reveal that for all stable structures, the Ni atom has a larger binding energy than the other TM atoms. It is also found that for all complexes additional peaks contributed by TM-3d, 4s and 4p states appear in the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) gap of the host MgO cluster. The mid-gap states are mainly due to the hybridization between TM-3d, 4s and 4p orbitals and the cage π orbitals. The magnetic moment of the endohedrally doped TM atoms in the Mg12O12 are preserved to some extent due to the interaction between the TM and Mg12O12 nanocage, in contrast to the completely quenched magnetic moment of the Fe and Ni atoms in the Mg11(TM)O12 complexes. Furthermore, charge population analysis shows that charge transfer occurs from TM atom to the cage for endohedrally and substitutionally doping.

A new fast algorithm for solving the minimum spanning tree problem based on DNA molecules computation.

PubMed

Wang, Zhaocai; Huang, Dongmei; Meng, Huajun; Tang, Chengpei

2013-10-01

The minimum spanning tree (MST) problem is to find minimum edge connected subsets containing all the vertex of a given undirected graph. It is a vitally important NP-complete problem in graph theory and applied mathematics, having numerous real life applications. Moreover in previous studies, DNA molecular operations usually were used to solve NP-complete head-to-tail path search problems, rarely for NP-hard problems with multi-lateral path solutions result, such as the minimum spanning tree problem. In this paper, we present a new fast DNA algorithm for solving the MST problem using DNA molecular operations. For an undirected graph with n vertex and m edges, we reasonably design flexible length DNA strands representing the vertex and edges, take appropriate steps and get the solutions of the MST problem in proper length range and O(3m+n) time complexity. We extend the application of DNA molecular operations and simultaneity simplify the complexity of the computation. Results of computer simulative experiments show that the proposed method updates some of the best known values with very short time and that the proposed method provides a better performance with solution accuracy over existing algorithms. Copyright © 2013 The Authors. Published by Elsevier Ireland Ltd.. All rights reserved.

The effect of Mn/Ni on thermodynamic properties of critical nucleus in Fe-Cu-Mn (Ni) ternary alloys

DOE PAGES

Li, Boyan; Zhang, Lei; Li, Chengliang; ...

2018-04-18

The aging- or radiation-induced hardening of Cu/Mn/Ni precipitates in Fe alloys is one of property degradation mechanisms in structural materials in nuclear reactors. Experiments show that aging or radiation leads the formation of Cu-rich precipitates, and the addition of Mn or Ni elements enhances the precipitation kinetics. In this study, the phase-field model coupled with the constrained string method have been applied to investigate the thermodynamic properties of critical nuclei such as the minimum energy path of Cu/Mn/Ni precipitation in Fe-Cu-Mn and Fe-Cu-Ni ternary alloys. The chemical free energies used in the model are taken from CALPHAD. The simulation resultsmore » show that the formation of Cu/Mn/Ni clusters needs to overcome an energy barrier, and the precipitate has a Core-Shell structure. The thermodynamic properties of the critical nucleus are influenced by temperature and Cu/Mn/Ni overall concentrations, which are in accordance with the simulation results as well as the experimental observations.« less

The effect of Mn/Ni on thermodynamic properties of critical nucleus in Fe-Cu-Mn (Ni) ternary alloys

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

Li, Boyan; Zhang, Lei; Li, Chengliang

The aging- or radiation-induced hardening of Cu/Mn/Ni precipitates in Fe alloys is one of property degradation mechanisms in structural materials in nuclear reactors. Experiments show that aging or radiation leads the formation of Cu-rich precipitates, and the addition of Mn or Ni elements enhances the precipitation kinetics. In this study, the phase-field model coupled with the constrained string method have been applied to investigate the thermodynamic properties of critical nuclei such as the minimum energy path of Cu/Mn/Ni precipitation in Fe-Cu-Mn and Fe-Cu-Ni ternary alloys. The chemical free energies used in the model are taken from CALPHAD. The simulation resultsmore » show that the formation of Cu/Mn/Ni clusters needs to overcome an energy barrier, and the precipitate has a Core-Shell structure. The thermodynamic properties of the critical nucleus are influenced by temperature and Cu/Mn/Ni overall concentrations, which are in accordance with the simulation results as well as the experimental observations.« less

Potential energy surfaces related to the ion-molecule reaction C/sup +/ + H/sub 2/

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

Liskow, D.H.; Bender, C.F.; Schaefer, H.F. III

1974-10-01

The C/sup +/ + H/sub 2/ ion-molecule reaction has been studied by several experimental groups and appears likely to become the focal point of much experimental and theoretical activity. Ab initio self-consistent-field and configuration interaction calculations have accordingly been carried out for this system. A double zeta basis set of contracted Gaussian functions was employed and as many as 648 configurations included. For isosceles triangle configurations (C/sub 2V/ point group) the /sup 2/A/sub 1/, /sup 2/B/sub 1/, and /sup 2/B/sub 2/ potential surfaces were considered, while for linear geometries (C/sub infinity V) the /sup 2/..sigma../sup +/ and /sup 2/PI surfacesmore » were studied. For general (C/sub S/) geometry, the lowest /sup 2/A' potential surface was considered. Properties reported include minimum energy paths and energy profiles for the various processes considered. The intuitive correlation diagram of Mahan and Sloane is given qualitative reliability. Pathways to CH/sub 2//sup +/ complex formation are shown to depend crucially on the C/sub S/ potential surface.« less

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.

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

Energy Optimal Path Planning: Integrating Coastal Ocean Modelling with Optimal Control

NASA Astrophysics Data System (ADS)

Subramani, D. N.; Haley, P. J., Jr.; Lermusiaux, P. F. J.

2016-02-01

A stochastic optimization methodology is formulated for computing energy-optimal paths from among time-optimal paths of autonomous vehicles navigating in a dynamic flow field. To set up the energy optimization, the relative vehicle speed and headings are considered to be stochastic, and new stochastic Dynamically Orthogonal (DO) level-set equations that govern their stochastic time-optimal reachability fronts are derived. Their solution provides the distribution of time-optimal reachability fronts and corresponding distribution of time-optimal paths. An optimization is then performed on the vehicle's energy-time joint distribution to select the energy-optimal paths for each arrival time, among all stochastic time-optimal paths for that arrival time. The accuracy and efficiency of the DO level-set equations for solving the governing stochastic level-set reachability fronts are quantitatively assessed, including comparisons with independent semi-analytical solutions. Energy-optimal missions are studied in wind-driven barotropic quasi-geostrophic double-gyre circulations, and in realistic data-assimilative re-analyses of multiscale coastal ocean flows. The latter re-analyses are obtained from multi-resolution 2-way nested primitive-equation simulations of tidal-to-mesoscale dynamics in the Middle Atlantic Bight and Shelbreak Front region. The effects of tidal currents, strong wind events, coastal jets, and shelfbreak fronts on the energy-optimal paths are illustrated and quantified. Results showcase the opportunities for longer-duration missions that intelligently utilize the ocean environment to save energy, rigorously integrating ocean forecasting with optimal control of autonomous vehicles.

Setting Goals and Achieving Aggressing Energy Savings

DTIC Science & Technology

2010-11-30

Path to a Low Energy Building Typical 90.1 Compliant Building National Renewable Energy Laboratory Innovation for Our...flow 1 2 The Path to a Low Energy Building National Renewable Energy Laboratory Innovation for Our Energy Future 0 0% 100...to a Low Energy Building National Renewable Energy Laboratory Innovation for Our Energy Future 0 0% 100% Source Energy

Equipartition terms in transition path ensemble: Insights from molecular dynamics simulations of alanine dipeptide.

PubMed

Li, Wenjin

2018-02-28

Transition path ensemble consists of reactive trajectories and possesses all the information necessary for the understanding of the mechanism and dynamics of important condensed phase processes. However, quantitative description of the properties of the transition path ensemble is far from being established. Here, with numerical calculations on a model system, the equipartition terms defined in thermal equilibrium were for the first time estimated in the transition path ensemble. It was not surprising to observe that the energy was not equally distributed among all the coordinates. However, the energies distributed on a pair of conjugated coordinates remained equal. Higher energies were observed to be distributed on several coordinates, which are highly coupled to the reaction coordinate, while the rest were almost equally distributed. In addition, the ensemble-averaged energy on each coordinate as a function of time was also quantified. These quantitative analyses on energy distributions provided new insights into the transition path ensemble.

Growth and analysis of gallium arsenide-gallium antimonide single and two-phase nanoparticles

NASA Astrophysics Data System (ADS)

Schamp, Crispin T.

When evaluating the path of phase transformations in systems with nanoscopic dimensions one often relies on bulk phase diagrams for guidance because of the lack of phase diagrams that show the effect of particle size. The GaAs-GaSb pseudo-binary alloy is chosen for study to gain insight into the size dependence of solid-solubility in a two-phase system. To this end, a study is performed using independent laser ablation of high purity targets of GaAs and GaSb. The resultant samples are analyzed by transmission electron microscopy. Experimental results indicate that GaAs-GaSb nanoparticles have been formed with compositions that lie within the miscibility gap of bulk GaAs-GaSb. An unusual nanoparticle morpohology resembling the appearance of ice cream cones has been observed in single component experiments. These particles are composed of a spherical cap of Ga in contact with a crystalline cone of either GaAs or GaSb. The cones take the projected 2-D shape of a triangle or a faceted gem. The liquid Ga is found to consistently be of spherical shape and wets to the widest corners of the cone, suggesting an energy minimum exists at that wetting condition. To explore this observation a liquid sphere is modeled as being penetrated by a solid gem. The surface energies of the solid and liquid, and interfacial energy are summed as a function of penetration depth, with the sum showing a cusped minimum at the penetration depth corresponding to the waist of the gem. The angle of contact of the liquid wetting the cone is also calculated, and Young's contact angle is found to occur when the derivative of the total energy with respect to penetration depth is zero, which can be a maximum or a minimum depending on the geometrical details. The spill-over of the meniscus across the gem corners is found to be energetically favorable when the contact angle achieves the value of the equilibrium angle; otherwise the meniscus is pinned at the corners.

Multidimensionally constrained relativistic mean-field study of triple-humped barriers in actinides

NASA Astrophysics Data System (ADS)

Zhao, Jie; Lu, Bing-Nan; Vretenar, Dario; Zhao, En-Guang; Zhou, Shan-Gui

2015-01-01

Background: Potential energy surfaces (PES's) of actinide nuclei are characterized by a two-humped barrier structure. At large deformations beyond the second barrier, the occurrence of a third barrier was predicted by macroscopic-microscopic model calculations in the 1970s, but contradictory results were later reported by a number of studies that used different methods. Purpose: Triple-humped barriers in actinide nuclei are investigated in the framework of covariant density functional theory (CDFT). Methods: Calculations are performed using the multidimensionally constrained relativistic mean field (MDC-RMF) model, with the nonlinear point-coupling functional PC-PK1 and the density-dependent meson exchange functional DD-ME2 in the particle-hole channel. Pairing correlations are treated in the BCS approximation with a separable pairing force of finite range. Results: Two-dimensional PES's of 226,228,230,232Th and 232,235,236,238U are mapped and the third minima on these surfaces are located. Then one-dimensional potential energy curves along the fission path are analyzed in detail and the energies of the second barrier, the third minimum, and the third barrier are determined. The functional DD-ME2 predicts the occurrence of a third barrier in all Th nuclei and 238U . The third minima in 230 ,232Th are very shallow, whereas those in 226 ,228Th and 238U are quite prominent. With the functional PC-PK1 a third barrier is found only in 226 ,228 ,230Th . Single-nucleon levels around the Fermi surface are analyzed in 226Th, and it is found that the formation of the third minimum is mainly due to the Z =90 proton energy gap at β20≈1.5 and β30≈0.7 . Conclusions: The possible occurrence of a third barrier on the PES's of actinide nuclei depends on the effective interaction used in multidimensional CDFT calculations. More pronounced minima are predicted by the DD-ME2 functional, as compared to the functional PC-PK1. The depth of the third well in Th isotopes decreases with increasing neutron number. The origin of the third minimum is due to the proton Z =90 shell gap at relevant deformations.

Cross Validation Through Two-Dimensional Solution Surface for Cost-Sensitive SVM.

PubMed

Gu, Bin; Sheng, Victor S; Tay, Keng Yeow; Romano, Walter; Li, Shuo

2017-06-01

Model selection plays an important role in cost-sensitive SVM (CS-SVM). It has been proven that the global minimum cross validation (CV) error can be efficiently computed based on the solution path for one parameter learning problems. However, it is a challenge to obtain the global minimum CV error for CS-SVM based on one-dimensional solution path and traditional grid search, because CS-SVM is with two regularization parameters. In this paper, we propose a solution and error surfaces based CV approach (CV-SES). More specifically, we first compute a two-dimensional solution surface for CS-SVM based on a bi-parameter space partition algorithm, which can fit solutions of CS-SVM for all values of both regularization parameters. Then, we compute a two-dimensional validation error surface for each CV fold, which can fit validation errors of CS-SVM for all values of both regularization parameters. Finally, we obtain the CV error surface by superposing K validation error surfaces, which can find the global minimum CV error of CS-SVM. Experiments are conducted on seven datasets for cost sensitive learning and on four datasets for imbalanced learning. Experimental results not only show that our proposed CV-SES has a better generalization ability than CS-SVM with various hybrids between grid search and solution path methods, and than recent proposed cost-sensitive hinge loss SVM with three-dimensional grid search, but also show that CV-SES uses less running time.

A first principle study for the adsorption and absorption of carbon atom and the CO dissociation on Ir(100) surface

NASA Astrophysics Data System (ADS)

Erikat, I. A.; Hamad, B. A.

2013-11-01

We employ density functional theory to examine the adsorption and absorption of carbon atom as well as the dissociation of carbon monoxide on Ir(100) surface. We find that carbon atoms bind strongly with Ir(100) surface and prefer the high coordination hollow site for all coverages. In the case of 0.75 ML coverage of carbon, we obtain a bridging metal structure due to the balance between Ir-C and Ir-Ir interactions. In the subsurface region, the carbon atom prefers the octahedral site of Ir(100) surface. We find large diffusion barrier for carbon atom into Ir(100) surface (2.70 eV) due to the strong bonding between carbon atom and Ir(100) surface, whereas we find a very small segregation barrier (0.22 eV) from subsurface to the surface. The minimum energy path and energy barrier for the dissociation of CO on Ir(100) surface are obtained by using climbing image nudge elastic band. The energy barrier of CO dissociation on Ir(100) surface is found to be 3.01 eV, which is appreciably larger than the association energy (1.61 eV) of this molecule.

A first principle study for the adsorption and absorption of carbon atom and the CO dissociation on Ir(100) surface.

PubMed

Erikat, I A; Hamad, B A

2013-11-07

We employ density functional theory to examine the adsorption and absorption of carbon atom as well as the dissociation of carbon monoxide on Ir(100) surface. We find that carbon atoms bind strongly with Ir(100) surface and prefer the high coordination hollow site for all coverages. In the case of 0.75 ML coverage of carbon, we obtain a bridging metal structure due to the balance between Ir-C and Ir-Ir interactions. In the subsurface region, the carbon atom prefers the octahedral site of Ir(100) surface. We find large diffusion barrier for carbon atom into Ir(100) surface (2.70 eV) due to the strong bonding between carbon atom and Ir(100) surface, whereas we find a very small segregation barrier (0.22 eV) from subsurface to the surface. The minimum energy path and energy barrier for the dissociation of CO on Ir(100) surface are obtained by using climbing image nudge elastic band. The energy barrier of CO dissociation on Ir(100) surface is found to be 3.01 eV, which is appreciably larger than the association energy (1.61 eV) of this molecule.

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.

Graph theory applied to noise and vibration control in statistical energy analysis models.

PubMed

Guasch, Oriol; Cortés, Lluís

2009-06-01

A fundamental aspect of noise and vibration control in statistical energy analysis (SEA) models consists in first identifying and then reducing the energy flow paths between subsystems. In this work, it is proposed to make use of some results from graph theory to address both issues. On the one hand, linear and path algebras applied to adjacency matrices of SEA graphs are used to determine the existence of any order paths between subsystems, counting and labeling them, finding extremal paths, or determining the power flow contributions from groups of paths. On the other hand, a strategy is presented that makes use of graph cut algorithms to reduce the energy flow from a source subsystem to a receiver one, modifying as few internal and coupling loss factors as possible.

Minimum energy control and optimal-satisfactory control of Boolean control network

NASA Astrophysics Data System (ADS)

Li, Fangfei; Lu, Xiwen

2013-12-01

In the literatures, to transfer the Boolean control network from the initial state to the desired state, the expenditure of energy has been rarely considered. Motivated by this, this Letter investigates the minimum energy control and optimal-satisfactory control of Boolean control network. Based on the semi-tensor product of matrices and Floyd's algorithm, minimum energy, constrained minimum energy and optimal-satisfactory control design for Boolean control network are given respectively. A numerical example is presented to illustrate the efficiency of the obtained results.

Gaseous detonation initiation via wave implosion

NASA Astrophysics Data System (ADS)

Jackson, Scott Irving

Efficient detonation initiation is a topic of intense interest to designers of pulse detonation engines. This experimental work is the first to detonate propane-air mixtures with an imploding detonation wave and to detonate a gas mixture with a non-reflected, imploding shock. In order to do this, a unique device has been developed that is capable of generating an imploding toroidal detonation wave inside of a tube from a single ignition point without any obstruction to the tube flow path. As part of this study, an initiator that creates a large-aspect-ratio planar detonation wave in gas-phase explosive from a single ignition point has also been developed. The effectiveness of our initiation devices has been evaluated. The minimum energy required by the imploding shock for initiation was determined to scale linearly with the induction zone length, indicating the presence of a planar initiation mode. The imploding toroidal detonation initiator was found to be more effective at detonation initiation than the imploding shock initiator, using a comparable energy input to that of current initiator tubes.

The Finite Strain Johnson Cook Plasticity and Damage Constitutive Model in ALEGRA.

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

Sanchez, Jason James

A finite strain formulation of the Johnson Cook plasticity and damage model and it's numerical implementation into the ALEGRA code is presented. The goal of this work is to improve the predictive material failure capability of the Johnson Cook model. The new implementation consists of a coupling of damage and the stored elastic energy as well as the minimum failure strain criteria for spall included in the original model development. This effort establishes the necessary foundation for a thermodynamically consistent and complete continuum solid material model, for which all intensive properties derive from a common energy. The motivation for developingmore » such a model is to improve upon ALEGRA's present combined model framework. Several applications of the new Johnson Cook implementation are presented. Deformation driven loading paths demonstrate the basic features of the new model formulation. Use of the model produces good comparisons with experimental Taylor impact data. Localized deformation leading to fragmentation is produced for expanding ring and exploding cylinder applications.« less

Improved Seam-Line Searching Algorithm for UAV Image Mosaic with Optical Flow.

PubMed

Zhang, Weilong; Guo, Bingxuan; Li, Ming; Liao, Xuan; Li, Wenzhuo

2018-04-16

Ghosting and seams are two major challenges in creating unmanned aerial vehicle (UAV) image mosaic. In response to these problems, this paper proposes an improved method for UAV image seam-line searching. First, an image matching algorithm is used to extract and match the features of adjacent images, so that they can be transformed into the same coordinate system. Then, the gray scale difference, the gradient minimum, and the optical flow value of pixels in adjacent image overlapped area in a neighborhood are calculated, which can be applied to creating an energy function for seam-line searching. Based on that, an improved dynamic programming algorithm is proposed to search the optimal seam-lines to complete the UAV image mosaic. This algorithm adopts a more adaptive energy aggregation and traversal strategy, which can find a more ideal splicing path for adjacent UAV images and avoid the ground objects better. The experimental results show that the proposed method can effectively solve the problems of ghosting and seams in the panoramic UAV images.

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...

Total energy based flight control system

NASA Technical Reports Server (NTRS)

Lambregts, Antonius A. (Inventor)

1985-01-01

An integrated aircraft longitudinal flight control system uses a generalized thrust and elevator command computation (38), which accepts flight path angle, longitudinal acceleration command signals, along with associated feedback signals, to form energy rate error (20) and energy rate distribution error (18) signals. The engine thrust command is developed (22) as a function of the energy rate distribution error and the elevator position command is developed (26) as a function of the energy distribution error. For any vertical flight path and speed mode the outerloop errors are normalized (30, 34) to produce flight path angle and longitudinal acceleration commands. The system provides decoupled flight path and speed control for all control modes previously provided by the longitudinal autopilot, autothrottle and flight management systems.

Minimum noise impact aircraft trajectories

NASA Technical Reports Server (NTRS)

Jacobson, I. D.; Melton, R. G.

1981-01-01

Numerical optimization is used to compute the optimum flight paths, based upon a parametric form that implicitly includes some of the problem restrictions. The other constraints are formulated as penalties in the cost function. Various aircraft on multiple trajectores (landing and takeoff) can be considered. The modular design employed allows for the substitution of alternate models of the population distribution, aircraft noise, flight paths, and annoyance, or for the addition of other features (e.g., fuel consumption) in the cost function. A reduction in the required amount of searching over local minima was achieved through use of the presence of statistical lateral dispersion in the flight paths.

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.

Finite element analysis using NASTRAN applied to helicopter transmission vibration/noise reduction

NASA Technical Reports Server (NTRS)

Howells, R. W.; Sciarra, J. J.

1975-01-01

A finite element NASTRAN model of the complete forward rotor transmission housing for the Boeing Vertol CH-47 helicopter was developed and applied to reduce transmission vibration/noise at its source. In addition to a description of the model, a technique for vibration/noise prediction and reduction is outlined. Also included are the dynamic response as predicted by NASTRAN, test data, the use of strain energy methods to optimize the housing for minimum vibration/noise, and determination of design modifications which will be manufactured and tested. The techniques presented are not restricted to helicopters but are applicable to any power transmission system. The transmission housing model developed can be used further to evaluate static and dynamic stresses, thermal distortions, deflections and load paths, fail-safety/vulnerability, and composite materials.

Investigation of positive shaft seals

NASA Technical Reports Server (NTRS)

Pfouts, J. O.

1970-01-01

Welded metal bellows secondary seals prevent secondary seal leakage with a minimum number of potential leak paths. High performance seal is obtained by controlling the potentially unstable seal-face movements induced by mechanical vibrations and fluid pressure pulsations.

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...

Energy and IAQ Implications of Alternative Minimum Ventilation Rates in California Retail and School Buildings

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

Dutton, Spencer M.; Fisk, William J.

For a stand-alone retail building, a primary school, and a secondary school in each of the 16 California climate zones, the EnergyPlus building energy simulation model was used to estimate how minimum mechanical ventilation rates (VRs) affect energy use and indoor air concentrations of an indoor-generated contaminant. The modeling indicates large changes in heating energy use, but only moderate changes in total building energy use, as minimum VRs in the retail building are changed. For example, predicted state-wide heating energy consumption in the retail building decreases by more than 50% and total building energy consumption decreases by approximately 10% asmore » the minimum VR decreases from the Title 24 requirement to no mechanical ventilation. The primary and secondary schools have notably higher internal heat gains than in the retail building models, resulting in significantly reduced demand for heating. The school heating energy use was correspondingly less sensitive to changes in the minimum VR. The modeling indicates that minimum VRs influence HVAC energy and total energy use in schools by only a few percent. For both the retail building and the school buildings, minimum VRs substantially affected the predicted annual-average indoor concentrations of an indoor generated contaminant, with larger effects in schools. The shape of the curves relating contaminant concentrations with VRs illustrate the importance of avoiding particularly low VRs.« less

Acoustic emission source location in composite structure by Voronoi construction using geodesic curve evolution.

PubMed

Gangadharan, R; Prasanna, G; Bhat, M R; Murthy, C R L; Gopalakrishnan, S

2009-11-01

Conventional analytical/numerical methods employing triangulation technique are suitable for locating acoustic emission (AE) source in a planar structure without structural discontinuities. But these methods cannot be extended to structures with complicated geometry, and, also, the problem gets compounded if the material of the structure is anisotropic warranting complex analytical velocity models. A geodesic approach using Voronoi construction is proposed in this work to locate the AE source in a composite structure. The approach is based on the fact that the wave takes minimum energy path to travel from the source to any other point in the connected domain. The geodesics are computed on the meshed surface of the structure using graph theory based on Dijkstra's algorithm. By propagating the waves in reverse virtually from these sensors along the geodesic path and by locating the first intersection point of these waves, one can get the AE source location. In this work, the geodesic approach is shown more suitable for a practicable source location solution in a composite structure with arbitrary surface containing finite discontinuities. Experiments have been conducted on composite plate specimens of simple and complex geometry to validate this method.

Distribution path robust optimization of electric vehicle with multiple distribution centers

PubMed Central

Hao, Wei; He, Ruichun; Jia, Xiaoyan; Pan, Fuquan; Fan, Jing; Xiong, Ruiqi

2018-01-01

To identify electrical vehicle (EV) distribution paths with high robustness, insensitivity to uncertainty factors, and detailed road-by-road schemes, optimization of the distribution path problem of EV with multiple distribution centers and considering the charging facilities is necessary. With the minimum transport time as the goal, a robust optimization model of EV distribution path with adjustable robustness is established based on Bertsimas’ theory of robust discrete optimization. An enhanced three-segment genetic algorithm is also developed to solve the model, such that the optimal distribution scheme initially contains all road-by-road path data using the three-segment mixed coding and decoding method. During genetic manipulation, different interlacing and mutation operations are carried out on different chromosomes, while, during population evolution, the infeasible solution is naturally avoided. A part of the road network of Xifeng District in Qingyang City is taken as an example to test the model and the algorithm in this study, and the concrete transportation paths are utilized in the final distribution scheme. Therefore, more robust EV distribution paths with multiple distribution centers can be obtained using the robust optimization model. PMID:29518169

Feelings of energy, exercise-related self-efficacy, and voluntary exercise participation.

PubMed

Yoon, Seok; Buckworth, Janet; Focht, Brian; Ko, Bomna

2013-12-01

This study used a path analysis approach to examine the relationship between feelings of energy, exercise-related self-efficacy beliefs, and exercise participation. A cross-sectional mailing survey design was used to measure feelings of physical and mental energy, task and scheduling self-efficacy beliefs, and voluntary moderate and vigorous exercise participation in 368 healthy, full-time undergraduate students (mean age = 21.43 ± 2.32 years). The path analysis revealed that the hypothesized path model had a strong fit to the study data. The path model showed that feelings of physical energy had significant direct effects on task and scheduling self-efficacy beliefs as well as exercise behaviors. In addition, scheduling self-efficacy had direct effects on moderate and vigorous exercise participation. However, there was no significant direct relationship between task self-efficacy and exercise participation. The path model also revealed that scheduling self-efficacy partially mediated the relationship between feelings of physical energy and exercise participation.

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.

White Paper on Dish Stirling Technology: Path Toward Commercial Deployment

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

Andraka, Charles E.; Stechel, Ellen; Becker, Peter

2016-07-01

Dish Stirling energy systems have been developed for distributed and large-scale utility deployment. This report summarizes the state of the technology in a joint project between Stirling Energy Systems, Sandia National Laboratories, and the Department of Energy in 2011. It then lays out a feasible path to large scale deployment, including development needs and anticipated cost reduction paths that will make a viable deployment product.

Generating a Simulated Fluid Flow Over an Aircraft Surface Using Anisotropic Diffusion

NASA Technical Reports Server (NTRS)

Rodriguez, David L. (Inventor); Sturdza, Peter (Inventor)

2013-01-01

A fluid-flow simulation over a computer-generated aircraft surface is generated using a diffusion technique. The surface is comprised of a surface mesh of polygons. A boundary-layer fluid property is obtained for a subset of the polygons of the surface mesh. A pressure-gradient vector is determined for a selected polygon, the selected polygon belonging to the surface mesh but not one of the subset of polygons. A maximum and minimum diffusion rate is determined along directions determined using a pressure gradient vector corresponding to the selected polygon. A diffusion-path vector is defined between a point in the selected polygon and a neighboring point in a neighboring polygon. An updated fluid property is determined for the selected polygon using a variable diffusion rate, the variable diffusion rate based on the minimum diffusion rate, maximum diffusion rate, and angular difference between the diffusion-path vector and the pressure-gradient vector.

A machine-learning graph-based approach for 3D segmentation of Bruch's membrane opening from glaucomatous SD-OCT volumes.

PubMed

Miri, Mohammad Saleh; Abràmoff, Michael D; Kwon, Young H; Sonka, Milan; Garvin, Mona K

2017-07-01

Bruch's membrane opening-minimum rim width (BMO-MRW) is a recently proposed structural parameter which estimates the remaining nerve fiber bundles in the retina and is superior to other conventional structural parameters for diagnosing glaucoma. Measuring this structural parameter requires identification of BMO locations within spectral domain-optical coherence tomography (SD-OCT) volumes. While most automated approaches for segmentation of the BMO either segment the 2D projection of BMO points or identify BMO points in individual B-scans, in this work, we propose a machine-learning graph-based approach for true 3D segmentation of BMO from glaucomatous SD-OCT volumes. The problem is formulated as an optimization problem for finding a 3D path within the SD-OCT volume. In particular, the SD-OCT volumes are transferred to the radial domain where the closed loop BMO points in the original volume form a path within the radial volume. The estimated location of BMO points in 3D are identified by finding the projected location of BMO points using a graph-theoretic approach and mapping the projected locations onto the Bruch's membrane (BM) surface. Dynamic programming is employed in order to find the 3D BMO locations as the minimum-cost path within the volume. In order to compute the cost function needed for finding the minimum-cost path, a random forest classifier is utilized to learn a BMO model, obtained by extracting intensity features from the volumes in the training set, and computing the required 3D cost function. The proposed method is tested on 44 glaucoma patients and evaluated using manual delineations. Results show that the proposed method successfully identifies the 3D BMO locations and has significantly smaller errors compared to the existing 3D BMO identification approaches. Published by Elsevier B.V.

Solving constrained minimum-time robot problems using the sequential gradient restoration algorithm

NASA Technical Reports Server (NTRS)

Lee, Allan Y.

1991-01-01

Three constrained minimum-time control problems of a two-link manipulator are solved using the Sequential Gradient and Restoration Algorithm (SGRA). The inequality constraints considered are reduced via Valentine-type transformations to nondifferential path equality constraints. The SGRA is then used to solve these transformed problems with equality constraints. The results obtained indicate that at least one of the two controls is at its limits at any instant in time. The remaining control then adjusts itself so that none of the system constraints is violated. Hence, the minimum-time control is either a pure bang-bang control or a combined bang-bang/singular control.

Aviation Safety Simulation Model

NASA Technical Reports Server (NTRS)

Houser, Scott; Yackovetsky, Robert (Technical Monitor)

2001-01-01

The Aviation Safety Simulation Model is a software tool that enables users to configure a terrain, a flight path, and an aircraft and simulate the aircraft's flight along the path. The simulation monitors the aircraft's proximity to terrain obstructions, and reports when the aircraft violates accepted minimum distances from an obstruction. This model design facilitates future enhancements to address other flight safety issues, particularly air and runway traffic scenarios. This report shows the user how to build a simulation scenario and run it. It also explains the model's output.

Design considerations for highly effective fluorescence excitation and detection optical systems for molecular diagnostics

NASA Astrophysics Data System (ADS)

Kasper, Axel; Van Hille, Herbert; Kuk, Sola

2018-02-01

Modern instruments for molecular diagnostics are continuously optimized for diagnostic accuracy, versatility and throughput. The latest progress in LED technology together with tailored optics solutions allows developing highly efficient photonics engines perfectly adapted to the sample under test. Super-bright chip-on-board LED light sources are a key component for such instruments providing maximum luminous intensities in a multitude of narrow spectral bands. In particular the combination of white LEDs with other narrow band LEDs allows achieving optimum efficiency outperforming traditional Xenon light sources in terms of energy consumption, heat dissipation in the system, and switching time between spectral channels. Maximum sensitivity of the diagnostic system can only be achieved with an optimized optics system for the illumination and imaging of the sample. The illumination beam path must be designed for optimum homogeneity across the field while precisely limiting the angular distribution of the excitation light. This is a necessity for avoiding spill-over to the detection beam path and guaranteeing the efficiency of the spectral filtering. The imaging optics must combine high spatial resolution, high light collection efficiency and optimized suppression of excitation light for good signal-to-noise ratio. In order to achieve minimum cross-talk between individual wells in the sample, the optics design must also consider the generation of stray light and the formation of ghost images. We discuss what parameters and limitations have to be considered in an integrated system design approach covering the full path from the light source to the detector.

Minimum time and fuel flight profiles for an F-15 airplane with a Highly Integrated Digital Electronic Control (HIDEC) system

NASA Technical Reports Server (NTRS)

Haering, E. A., Jr.; Burcham, F. W., Jr.

1984-01-01

A simulation study was conducted to optimize minimum time and fuel consumption paths for an F-15 airplane powered by two F100 Engine Model Derivative (EMD) engines. The benefits of using variable stall margin (uptrim) to increase performance were also determined. This study supports the NASA Highly Integrated Digital Electronic Control (HIDEC) program. The basis for this comparison was minimum time and fuel used to reach Mach 2 at 13,716 m (45,000 ft) from the initial conditions of Mach 0.15 at 1524 m (5000 ft). Results were also compared to a pilot's estimated minimum time and fuel trajectory determined from the F-15 flight manual and previous experience. The minimum time trajectory took 15 percent less time than the pilot's estimate for the standard EMD engines, while the minimum fuel trajectory used 1 percent less fuel than the pilot's estimate for the minimum fuel trajectory. The F-15 airplane with EMD engines and uptrim, was 23 percent faster than the pilot's estimate. The minimum fuel used was 5 percent less than the estimate.

At-Least Version of the Generalized Minimum Spanning Tree Problem: Optimization Through Ant Colony System and Genetic Algorithms

NASA Technical Reports Server (NTRS)

Janich, Karl W.

2005-01-01

The At-Least version of the Generalized Minimum Spanning Tree Problem (L-GMST) is a problem in which the optimal solution connects all defined clusters of nodes in a given network at a minimum cost. The L-GMST is NPHard; therefore, metaheuristic algorithms have been used to find reasonable solutions to the problem as opposed to computationally feasible exact algorithms, which many believe do not exist for such a problem. One such metaheuristic uses a swarm-intelligent Ant Colony System (ACS) algorithm, in which agents converge on a solution through the weighing of local heuristics, such as the shortest available path and the number of agents that recently used a given path. However, in a network using a solution derived from the ACS algorithm, some nodes may move around to different clusters and cause small changes in the network makeup. Rerunning the algorithm from the start would be somewhat inefficient due to the significance of the changes, so a genetic algorithm based on the top few solutions found in the ACS algorithm is proposed to quickly and efficiently adapt the network to these small changes.

Investigating seismoionospheric effects on a long subionospheric path

NASA Astrophysics Data System (ADS)

Clilverd, Mark A.; Rodger, Craig J.; Thomson, Neil R.

We examine the possibility of earthquake precursors influencing the subionospheric propagation of VLF transmissions. We consider the long (12 Mm) path from northeastern United States to Faraday, Antarctica (65°S, 64°W), during 1990-1995 and investigate the subionospheric amplitude variation of signals from the NAA communication transmitter (24.0 kHz, 1 MW) in Cutler, Maine, with particular emphasis on possible changes induced by seismic events occurring in South America. We have analyzed the changes in timing of modal minima generated by the passage of the sunrise terminator over the Andes, i.e., the ``VLF terminator time'' (TT) method. The anomalous variations in timing throughout the year are of a size and occurrence frequency similar to those previously reported, i.e., +/-0.5-1 hour and 1-2 per month. However, we find that in these anomalous cases, the time of the sunrise modal minimum does not change significantly, but rather, the minimum becomes insufficiently deep to be detected, and the time of the next nearest minimum is logged. Our analysis indicates that the occurrence rate of successful earthquake predictions using the TT method cannot be distinguished from that of chance. Additionally, the level of false earthquake prediction using the TT method is high.

Multifold paths of neutrons in the three-beam interferometer detected by a tiny energy kick

NASA Astrophysics Data System (ADS)

Geppert-Kleinrath, Hermann; Denkmayr, Tobias; Sponar, Stephan; Lemmel, Hartmut; Jenke, Tobias; Hasegawa, Yuji

2018-05-01

A neutron optical experiment is presented to investigate the paths taken by neutrons in a three-beam interferometer. In various beam paths of the interferometer, the energy of the neutrons is partially shifted so that the faint traces are left along the beam path. By ascertaining an operational meaning to "the particle's path," which-path information is extracted from these faint traces with minimal perturbations. Theory is derived by simply following the time evolution of the wave function of the neutrons, which clarifies the observation in the framework of standard quantum mechanics. Which-way information is derived from the intensity, sinusoidally oscillating in time at different frequencies, which is considered to result from the interfering cross terms between stationary main component and the energy-shifted which-way signals. Final results give experimental evidence that the (partial) wave functions of the neutrons in each beam path are superimposed and present in multiple locations in the interferometer.

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.

Path Integral Computation of Quantum Free Energy Differences Due to Alchemical Transformations Involving Mass and Potential.

PubMed

Pérez, Alejandro; von Lilienfeld, O Anatole

2011-08-09

Thermodynamic integration, perturbation theory, and λ-dynamics methods were applied to path integral molecular dynamics calculations to investigate free energy differences due to "alchemical" transformations. Several estimators were formulated to compute free energy differences in solvable model systems undergoing changes in mass and/or potential. Linear and nonlinear alchemical interpolations were used for the thermodynamic integration. We find improved convergence for the virial estimators, as well as for the thermodynamic integration over nonlinear interpolation paths. Numerical results for the perturbative treatment of changes in mass and electric field strength in model systems are presented. We used thermodynamic integration in ab initio path integral molecular dynamics to compute the quantum free energy difference of the isotope transformation in the Zundel cation. The performance of different free energy methods is discussed.

Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution.

PubMed

Comitani, Federico; Rossi, Kevin; Ceriotti, Michele; Sanz, M Eugenia; Molteni, Carla

2017-04-14

The conformational free energy landscape of aspartic acid, a proteogenic amino acid involved in a wide variety of biological functions, was investigated as an example of the complexity that multiple rotatable bonds produce even in relatively simple molecules. To efficiently explore such a landscape, this molecule was studied in the neutral and zwitterionic forms, in the gas phase and in water solution, by means of molecular dynamics and the enhanced sampling method metadynamics with classical force-fields. Multi-dimensional free energy landscapes were reduced to bi-dimensional maps through the non-linear dimensionality reduction algorithm sketch-map to identify the energetically stable conformers and their interconnection paths. Quantum chemical calculations were then performed on the minimum free energy structures. Our procedure returned the low energy conformations observed experimentally in the gas phase with rotational spectroscopy [M. E. Sanz et al., Phys. Chem. Chem. Phys. 12, 3573 (2010)]. Moreover, it provided information on higher energy conformers not accessible to experiments and on the conformers in water. The comparison between different force-fields and quantum chemical data highlighted the importance of the underlying potential energy surface to accurately capture energy rankings. The combination of force-field based metadynamics, sketch-map analysis, and quantum chemical calculations was able to produce an exhaustive conformational exploration in a range of significant free energies that complements the experimental data. Similar protocols can be applied to larger peptides with complex conformational landscapes and would greatly benefit from the next generation of accurate force-fields.

Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution

NASA Astrophysics Data System (ADS)

Comitani, Federico; Rossi, Kevin; Ceriotti, Michele; Sanz, M. Eugenia; Molteni, Carla

2017-04-01

The conformational free energy landscape of aspartic acid, a proteogenic amino acid involved in a wide variety of biological functions, was investigated as an example of the complexity that multiple rotatable bonds produce even in relatively simple molecules. To efficiently explore such a landscape, this molecule was studied in the neutral and zwitterionic forms, in the gas phase and in water solution, by means of molecular dynamics and the enhanced sampling method metadynamics with classical force-fields. Multi-dimensional free energy landscapes were reduced to bi-dimensional maps through the non-linear dimensionality reduction algorithm sketch-map to identify the energetically stable conformers and their interconnection paths. Quantum chemical calculations were then performed on the minimum free energy structures. Our procedure returned the low energy conformations observed experimentally in the gas phase with rotational spectroscopy [M. E. Sanz et al., Phys. Chem. Chem. Phys. 12, 3573 (2010)]. Moreover, it provided information on higher energy conformers not accessible to experiments and on the conformers in water. The comparison between different force-fields and quantum chemical data highlighted the importance of the underlying potential energy surface to accurately capture energy rankings. The combination of force-field based metadynamics, sketch-map analysis, and quantum chemical calculations was able to produce an exhaustive conformational exploration in a range of significant free energies that complements the experimental data. Similar protocols can be applied to larger peptides with complex conformational landscapes and would greatly benefit from the next generation of accurate force-fields.

Construction of physical maps for the sex-specific regions of papaya sex chromosomes.

PubMed

Na, Jong-Kuk; Wang, Jianping; Murray, Jan E; Gschwend, Andrea R; Zhang, Wenli; Yu, Qingyi; Navajas-Pérez, Rafael; Feltus, F Alex; Chen, Cuixia; Kubat, Zdenek; Moore, Paul H; Jiang, Jiming; Paterson, Andrew H; Ming, Ray

2012-05-08

Papaya is a major fruit crop in tropical and subtropical regions worldwide. It is trioecious with three sex forms: male, female, and hermaphrodite. Sex determination is controlled by a pair of nascent sex chromosomes with two slightly different Y chromosomes, Y for male and Yh for hermaphrodite. The sex chromosome genotypes are XY (male), XYh (hermaphrodite), and XX (female). The papaya hermaphrodite-specific Yh chromosome region (HSY) is pericentromeric and heterochromatic. Physical mapping of HSY and its X counterpart is essential for sequencing these regions and uncovering the early events of sex chromosome evolution and to identify the sex determination genes for crop improvement. A reiterate chromosome walking strategy was applied to construct the two physical maps with three bacterial artificial chromosome (BAC) libraries. The HSY physical map consists of 68 overlapped BACs on the minimum tiling path, and covers all four HSY-specific Knobs. One gap remained in the region of Knob 1, the only knob structure shared between HSY and X, due to the lack of HSY-specific sequences. This gap was filled on the physical map of the HSY corresponding region in the X chromosome. The X physical map consists of 44 BACs on the minimum tiling path with one gap remaining in the middle, due to the nature of highly repetitive sequences. This gap was filled on the HSY physical map. The borders of the non-recombining HSY were defined genetically by fine mapping using 1460 F2 individuals. The genetically defined HSY spanned approximately 8.5 Mb, whereas its X counterpart extended about 5.4 Mb including a 900 Kb region containing the Knob 1 shared by the HSY and X. The 8.5 Mb HSY corresponds to 4.5 Mb of its X counterpart, showing 4 Mb (89%) DNA sequence expansion. The 89% increase of DNA sequence in HSY indicates rapid expansion of the Yh chromosome after genetic recombination was suppressed 2-3 million years ago. The genetically defined borders coincide with the common BACs on the minimum tiling paths of HSY and X. The minimum tiling paths of HSY and its X counterpart are being used for sequencing these X and Yh-specific regions.

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.

An Energy-Efficient and Robust Multipath Routing Protocol for Cognitive Radio Ad Hoc Networks.

PubMed

Singh, Kishor; Moh, Sangman

2017-09-04

Routing in cognitive radio ad hoc networks (CRAHNs) is a daunting task owing to dynamic topology, intermittent connectivity, spectrum heterogeneity, and energy constraints. Other prominent aspects such as channel stability, path reliability, and route discovery frequency should also be exploited. Several routing protocols have been proposed for CRAHNs in the literature. By stressing on one of the aspects more than any other, however, they do not satisfy all requirements of throughput, energy efficiency, and robustness. In this paper, we propose an energy-efficient and robust multipath routing (ERMR) protocol for CRAHNs by considering all prominent aspects including residual energy and channel stability in design. Even when the current routing path fails, the alternative routing path is immediately utilized. In establishing primary and alternative routing paths, both residual energy and channel stability are exploited simultaneously. Our simulation study shows that the proposed ERMR outperforms the conventional protocol in terms of network throughput, packet delivery ratio, energy consumption, and end-to-end delay.

An Energy-Efficient and Robust Multipath Routing Protocol for Cognitive Radio Ad Hoc Networks

PubMed Central

Singh, Kishor

2017-01-01

Routing in cognitive radio ad hoc networks (CRAHNs) is a daunting task owing to dynamic topology, intermittent connectivity, spectrum heterogeneity, and energy constraints. Other prominent aspects such as channel stability, path reliability, and route discovery frequency should also be exploited. Several routing protocols have been proposed for CRAHNs in the literature. By stressing on one of the aspects more than any other, however, they do not satisfy all requirements of throughput, energy efficiency, and robustness. In this paper, we propose an energy-efficient and robust multipath routing (ERMR) protocol for CRAHNs by considering all prominent aspects including residual energy and channel stability in design. Even when the current routing path fails, the alternative routing path is immediately utilized. In establishing primary and alternative routing paths, both residual energy and channel stability are exploited simultaneously. Our simulation study shows that the proposed ERMR outperforms the conventional protocol in terms of network throughput, packet delivery ratio, energy consumption, and end-to-end delay. PMID:28869551

The Time Window Vehicle Routing Problem Considering Closed Route

NASA Astrophysics Data System (ADS)

Irsa Syahputri, Nenna; Mawengkang, Herman

2017-12-01

The Vehicle Routing Problem (VRP) determines the optimal set of routes used by a fleet of vehicles to serve a given set of customers on a predefined graph; the objective is to minimize the total travel cost (related to the travel times or distances) and operational cost (related to the number of vehicles used). In this paper we study a variant of the predefined graph: given a weighted graph G and vertices a and b, and given a set X of closed paths in G, find the minimum total travel cost of a-b path P such that no path in X is a subpath of P. Path P is allowed to repeat vertices and edges. We use integer programming model to describe the problem. A feasible neighbourhood approach is proposed to solve the model

On the efficacy of spatial sampling using manual scanning paths to determine the spatial average sound pressure level in rooms.

PubMed

Hopkins, Carl

2011-05-01

In architectural acoustics, noise control and environmental noise, there are often steady-state signals for which it is necessary to measure the spatial average, sound pressure level inside rooms. This requires using fixed microphone positions, mechanical scanning devices, or manual scanning. In comparison with mechanical scanning devices, the human body allows manual scanning to trace out complex geometrical paths in three-dimensional space. To determine the efficacy of manual scanning paths in terms of an equivalent number of uncorrelated samples, an analytical approach is solved numerically. The benchmark used to assess these paths is a minimum of five uncorrelated fixed microphone positions at frequencies above 200 Hz. For paths involving an operator walking across the room, potential problems exist with walking noise and non-uniform scanning speeds. Hence, paths are considered based on a fixed standing position or rotation of the body about a fixed point. In empty rooms, it is shown that a circle, helix, or cylindrical-type path satisfy the benchmark requirement with the latter two paths being highly efficient at generating large number of uncorrelated samples. In furnished rooms where there is limited space for the operator to move, an efficient path comprises three semicircles with 45°-60° separations.

Vehicle path-planning in three dimensions using optics analogs for optimizing visibility and energy cost

NASA Technical Reports Server (NTRS)

Rowe, Neil C.; Lewis, David H.

1989-01-01

Path planning is an important issue for space robotics. Finding safe and energy-efficient paths in the presence of obstacles and other constraints can be complex although important. High-level (large-scale) path planning for robotic vehicles was investigated in three-dimensional space with obstacles, accounting for: (1) energy costs proportional to path length; (2) turn costs where paths change trajectory abruptly; and (3) safety costs for the danger associated with traversing a particular path due to visibility or invisibility from a fixed set of observers. Paths optimal with respect to these cost factors are found. Autonomous or semi-autonomous vehicles were considered operating either in a space environment around satellites and space platforms, or aircraft, spacecraft, or smart missiles operating just above lunar and planetary surfaces. One class of applications concerns minimizing detection, as for example determining the best way to make complex modifications to a satellite without being observed by hostile sensors; another example is verifying there are no paths (holes) through a space defense system. Another class of applications concerns maximizing detection, as finding a good trajectory between mountain ranges of a planet while staying reasonably close to the surface, or finding paths for a flight between two locations that maximize the average number of triangulation points available at any time along the path.

REML/BLUP and sequential path analysis in estimating genotypic values and interrelationships among simple maize grain yield-related traits.

PubMed

Olivoto, T; Nardino, M; Carvalho, I R; Follmann, D N; Ferrari, M; Szareski, V J; de Pelegrin, A J; de Souza, V Q

2017-03-22

Methodologies using restricted maximum likelihood/best linear unbiased prediction (REML/BLUP) in combination with sequential path analysis in maize are still limited in the literature. Therefore, the aims of this study were: i) to use REML/BLUP-based procedures in order to estimate variance components, genetic parameters, and genotypic values of simple maize hybrids, and ii) to fit stepwise regressions considering genotypic values to form a path diagram with multi-order predictors and minimum multicollinearity that explains the relationships of cause and effect among grain yield-related traits. Fifteen commercial simple maize hybrids were evaluated in multi-environment trials in a randomized complete block design with four replications. The environmental variance (78.80%) and genotype-vs-environment variance (20.83%) accounted for more than 99% of the phenotypic variance of grain yield, which difficult the direct selection of breeders for this trait. The sequential path analysis model allowed the selection of traits with high explanatory power and minimum multicollinearity, resulting in models with elevated fit (R 2 > 0.9 and ε < 0.3). The number of kernels per ear (NKE) and thousand-kernel weight (TKW) are the traits with the largest direct effects on grain yield (r = 0.66 and 0.73, respectively). The high accuracy of selection (0.86 and 0.89) associated with the high heritability of the average (0.732 and 0.794) for NKE and TKW, respectively, indicated good reliability and prospects of success in the indirect selection of hybrids with high-yield potential through these traits. The negative direct effect of NKE on TKW (r = -0.856), however, must be considered. The joint use of mixed models and sequential path analysis is effective in the evaluation of maize-breeding trials.

Insight into the molecular mechanism of water evaporation via the finite temperature string method.

PubMed

Musolino, Nicholas; Trout, Bernhardt L

2013-04-07

The process of water's evaporation at its liquid/air interface has proven challenging to study experimentally and, because it constitutes a rare event on molecular time scales, presents a challenge for computer simulations as well. In this work, we simulated water's evaporation using the classical extended simple point charge model water model, and identified a minimum free energy path for this process in terms of 10 descriptive order parameters. The measured free energy change was 7.4 kcal/mol at 298 K, in reasonable agreement with the experimental value of 6.3 kcal/mol, and the mean first-passage time was 1375 ns for a single molecule, corresponding to an evaporation coefficient of 0.25. In the observed minimum free energy process, the water molecule diffuses to the surface, and tends to rotate so that its dipole and one O-H bond are oriented outward as it crosses the Gibbs dividing surface. As the water molecule moves further outward through the interfacial region, its local density is higher than the time-averaged density, indicating a local solvation shell that protrudes from the interface. The water molecule loses donor and acceptor hydrogen bonds, and then, with its dipole nearly normal to the interface, stops donating its remaining hydrogen bond. At that point, when the final, accepted hydrogen bond is broken, the water molecule is free. We also analyzed which order parameters are most important in the process and in reactive trajectories, and found that the relative orientation of water molecules near the evaporating molecule, and the number of accepted hydrogen bonds, were important variables in reactive trajectories and in kinetic descriptions of the process.

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.

Auditory Perception of Motor Vehicle Travel Paths

PubMed Central

Ashmead, Daniel H.; Grantham, D. Wesley; Maloff, Erin S.; Hornsby, Benjamin; Nakamura, Takabun; Davis, Timothy J.; Pampel, Faith; Rushing, Erin G.

2012-01-01

Objective These experiments address concerns that motor vehicles in electric engine mode are so quiet that they pose a risk to pedestrians, especially those with visual impairments. Background The “quiet car” issue has focused on hybrid and electric vehicles, although it also applies to internal combustion engine vehicles. Previous research has focused on detectability of vehicles, mostly in quiet settings. Instead, we focused on the functional ability to perceive vehicle motion paths. Method Participants judged whether simulated vehicles were traveling straight or turning, with emphasis on the impact of background traffic sound. Results In quiet, listeners made the straight-or-turn judgment soon enough in the vehicle’s path to be useful for deciding whether to start crossing the street. This judgment is based largely on sound level cues rather than the spatial direction of the vehicle. With even moderate background traffic sound, the ability to tell straight from turn paths is severely compromised. The signal-to-noise ratio needed for the straight-or-turn judgment is much higher than that needed to detect a vehicle. Conclusion Although a requirement for a minimum vehicle sound level might enhance detection of vehicles in quiet settings, it is unlikely that this requirement would contribute to pedestrian awareness of vehicle movements in typical traffic settings with many vehicles present. Application The findings are relevant to deliberations by government agencies and automobile manufacturers about standards for minimum automobile sounds and, more generally, for solutions to pedestrians’ needs for information about traffic, especially for pedestrians with sensory impairments. PMID:22768645

Auditory perception of motor vehicle travel paths.

PubMed

Ashmead, Daniel H; Grantham, D Wesley; Maloff, Erin S; Hornsby, Benjamin; Nakamura, Takabun; Davis, Timothy J; Pampel, Faith; Rushing, Erin G

2012-06-01

These experiments address concerns that motor vehicles in electric engine mode are so quiet that they pose a risk to pedestrians, especially those with visual impairments. The "quiet car" issue has focused on hybrid and electric vehicles, although it also applies to internal combustion engine vehicles. Previous research has focused on detectability of vehicles, mostly in quiet settings. Instead, we focused on the functional ability to perceive vehicle motion paths. Participants judged whether simulated vehicles were traveling straight or turning, with emphasis on the impact of background traffic sound. In quiet, listeners made the straight-or-turn judgment soon enough in the vehicle's path to be useful for deciding whether to start crossing the street. This judgment is based largely on sound level cues rather than the spatial direction of the vehicle. With even moderate background traffic sound, the ability to tell straight from turn paths is severely compromised. The signal-to-noise ratio needed for the straight-or-turn judgment is much higher than that needed to detect a vehicle. Although a requirement for a minimum vehicle sound level might enhance detection of vehicles in quiet settings, it is unlikely that this requirement would contribute to pedestrian awareness of vehicle movements in typical traffic settings with many vehicles present. The findings are relevant to deliberations by government agencies and automobile manufacturers about standards for minimum automobile sounds and, more generally, for solutions to pedestrians' needs for information about traffic, especially for pedestrians with sensory impairments.

Quad-rotor flight path energy optimization

NASA Astrophysics Data System (ADS)

Kemper, Edward

Quad-Rotor unmanned areal vehicles (UAVs) have been a popular area of research and development in the last decade, especially with the advent of affordable microcontrollers like the MSP 430 and the Raspberry Pi. Path-Energy Optimization is an area that is well developed for linear systems. In this thesis, this idea of path-energy optimization is extended to the nonlinear model of the Quad-rotor UAV. The classical optimization technique is adapted to the nonlinear model that is derived for the problem at hand, coming up with a set of partial differential equations and boundary value conditions to solve these equations. Then, different techniques to implement energy optimization algorithms are tested using simulations in Python. First, a purely nonlinear approach is used. This method is shown to be computationally intensive, with no practical solution available in a reasonable amount of time. Second, heuristic techniques to minimize the energy of the flight path are tested, using Ziegler-Nichols' proportional integral derivative (PID) controller tuning technique. Finally, a brute force look-up table based PID controller is used. Simulation results of the heuristic method show that both reliable control of the system and path-energy optimization are achieved in a reasonable amount of time.

A benchmark for reaction coordinates in the transition path ensemble

PubMed Central

2016-01-01

The molecular mechanism of a reaction is embedded in its transition path ensemble, the complete collection of reactive trajectories. Utilizing the information in the transition path ensemble alone, we developed a novel metric, which we termed the emergent potential energy, for distinguishing reaction coordinates from the bath modes. The emergent potential energy can be understood as the average energy cost for making a displacement of a coordinate in the transition path ensemble. Where displacing a bath mode invokes essentially no cost, it costs significantly to move the reaction coordinate. Based on some general assumptions of the behaviors of reaction and bath coordinates in the transition path ensemble, we proved theoretically with statistical mechanics that the emergent potential energy could serve as a benchmark of reaction coordinates and demonstrated its effectiveness by applying it to a prototypical system of biomolecular dynamics. Using the emergent potential energy as guidance, we developed a committor-free and intuition-independent method for identifying reaction coordinates in complex systems. We expect this method to be applicable to a wide range of reaction processes in complex biomolecular systems. PMID:27059559

Path length differencing and energy conservation of the S[sub N] Boltzmann/Spencer-Lewis equation

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

Filippone, W.L.; Monahan, S.P.

It is shown that the S[sub N] Boltzmann/Spencer-Lewis equations conserve energy locally if and only if they satisfy particle balance and diamond differencing is used in path length. In contrast, the spatial differencing schemes have no bearing on the energy balance. Energy is conserved globally if it is conserved locally and the multigroup cross sections are energy conserving. Although the coupled electron-photon cross sections generated by CEPXS conserve particles and charge, they do not precisely conserve energy. It is demonstrated that these cross sections can be adjusted such that particles, charge, and energy are conserved. Finally, since a conventional negativemore » flux fixup destroys energy balance when applied to path legend, a modified fixup scheme that does not is presented.« less

Increasing Flexibility in Energy Code Compliance: Performance Packages

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

Hart, Philip R.; Rosenberg, Michael I.

Energy codes and standards have provided significant increases in building efficiency over the last 38 years, since the first national energy code was published in late 1975. The most commonly used path in energy codes, the prescriptive path, appears to be reaching a point of diminishing returns. As the code matures, the prescriptive path becomes more complicated, and also more restrictive. It is likely that an approach that considers the building as an integrated system will be necessary to achieve the next real gains in building efficiency. Performance code paths are increasing in popularity; however, there remains a significant designmore » team overhead in following the performance path, especially for smaller buildings. This paper focuses on development of one alternative format, prescriptive packages. A method to develop building-specific prescriptive packages is reviewed based on a multiple runs of prototypical building models that are used to develop parametric decision analysis to determines a set of packages with equivalent energy performance. The approach is designed to be cost-effective and flexible for the design team while achieving a desired level of energy efficiency performance. A demonstration of the approach based on mid-sized office buildings with two HVAC system types is shown along with a discussion of potential applicability in the energy code process.« less

Shot noise in systems with semi-Dirac points

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

Zhai, Feng; Wang, Juan

2014-08-14

We calculate the ballistic conductance and shot noise of electrons through a two-dimensional stripe system (width W ≫ length L) with semi-Dirac band-touching points. We find that the ratio between zero-temperature noise power and mean current (the Fano factor) is highly anisotropic. When the transport is along the linear-dispersion direction and the Fermi energy is fixed at the semi-Dirac point, the Fano factor has a universal value F = 0.179 while a minimum conductivity exists and scales with L{sup 1∕2}. Along the parabolic dispersion direction, the Fano factor at the semi-Dirac point has a contact-independent limit exceeding 0.9, which varies weakly withmore » L due to the common-path interference of evanescent waves. Our findings suggest a way to discern the type of band-touching points.« less

Transverse field focused system

DOEpatents

Anderson, O.A.

1983-06-01

It is an object of the invention to provide a transport apparatus for a high current negative-ion beam which will bend the beam around corners through a baffled path in a differential pump or a neutron trap. It is another object of the invention to provide a transport apparatus for a high current negative-ion beam which will allow gas molecules in the beam to exit outwardly from the transport apparatus. A further object of the invention is to provide a multi-stage accelerator for a high current negative-ion beam which will enable acceleration of the beam to very high energy levels with a minimum loss of current carrying capacity. A still further object of the invention is to provide an apparatus for transport or accelertion of a sheet beam of negative ions which is shaped to confine the beam against divergence or expansion.

High mobility and high concentration Type-III heterojunction FET

NASA Astrophysics Data System (ADS)

Tsu, R.; Fiddy, M. A.; Her, T.

2018-02-01

The PN junction was introduced in transistors by doping, resulting in high losses due to Coulomb scattering from the dopants. The MOSFET introduced carriers in the form of electrons and holes with an applied bias to the oxide barrier, resulting in carrier transfer without doping. This avoids high scattering losses and dominates the IC industries. With heterojunctions having valence-band maxima near and even above the conduction-band minimum in the formation of Type-III superlattices, very useful devices, introduced by Tsu, Sai-Halacz, and Esaki, soon followed. If the layer thicknesses are more than the carrier mean-free-path, incoherent scattering results in the formation of carrier transfer via diffusion instead of opening up new energy gaps. The exploitation of carriers without scattering represents a new and significant opportunity in what we call a Broken Gap Heterojunction FET.

Evaluation of the Learning Process of Students Reinventing the General Law of Energy Conservation

ERIC Educational Resources Information Center

Logman, Paul; Kaper, Wolter; Ellermeijer, Ton

2015-01-01

To investigate the relationship between context and concept we have constructed a conceptual learning path in which students reinvent the concept of energy conservation and embedded this path in two authentic practices. A comparison of the expected learning outcome with actual student output for the most important steps in the learning path gives…

A bat algorithm with mutation for UCAV path planning.

PubMed

Wang, Gaige; Guo, Lihong; Duan, Hong; Liu, Luo; Wang, Heqi

2012-01-01

Path planning for uninhabited combat air vehicle (UCAV) is a complicated high dimension optimization problem, which mainly centralizes on optimizing the flight route considering the different kinds of constrains under complicated battle field environments. Original bat algorithm (BA) is used to solve the UCAV path planning problem. Furthermore, a new bat algorithm with mutation (BAM) is proposed to solve the UCAV path planning problem, and a modification is applied to mutate between bats during the process of the new solutions updating. Then, the UCAV can find the safe path by connecting the chosen nodes of the coordinates while avoiding the threat areas and costing minimum fuel. This new approach can accelerate the global convergence speed while preserving the strong robustness of the basic BA. The realization procedure for original BA and this improved metaheuristic approach BAM is also presented. To prove the performance of this proposed metaheuristic method, BAM is compared with BA and other population-based optimization methods, such as ACO, BBO, DE, ES, GA, PBIL, PSO, and SGA. The experiment shows that the proposed approach is more effective and feasible in UCAV path planning than the other models.

Airborne Collision Detection and Avoidance for Small UAS Sense and Avoid Systems

NASA Astrophysics Data System (ADS)

Sahawneh, Laith Rasmi

The increasing demand to integrate unmanned aircraft systems (UAS) into the national airspace is motivated by the rapid growth of the UAS industry, especially small UAS weighing less than 55 pounds. Their use however has been limited by the Federal Aviation Administration regulations due to collision risk they pose, safety and regulatory concerns. Therefore, before civil aviation authorities can approve routine UAS flight operations, UAS must be equipped with sense-and-avoid technology comparable to the see-and-avoid requirements for manned aircraft. The sense-and-avoid problem includes several important aspects including regulatory and system-level requirements, design specifications and performance standards, intruder detecting and tracking, collision risk assessment, and finally path planning and collision avoidance. In this dissertation, our primary focus is on developing an collision detection, risk assessment and avoidance framework that is computationally affordable and suitable to run on-board small UAS. To begin with, we address the minimum sensing range for the sense-and-avoid (SAA) system. We present an approximate close form analytical solution to compute the minimum sensing range to safely avoid an imminent collision. The approach is then demonstrated using a radar sensor prototype that achieves the required minimum sensing range. In the area of collision risk assessment and collision prediction, we present two approaches to estimate the collision risk of an encounter scenario. The first is a deterministic approach similar to those been developed for Traffic Alert and Collision Avoidance (TCAS) in manned aviation. We extend the approach to account for uncertainties of state estimates by deriving an analytic expression to propagate the error variance using Taylor series approximation. To address unanticipated intruders maneuvers, we propose an innovative probabilistic approach to quantify likely intruder trajectories and estimate the probability of collision risk using the uncorrelated encounter model (UEM) developed by MIT Lincoln Laboratory. We evaluate the proposed approach using Monte Carlo simulations and compare the performance with linearly extrapolated collision detection logic. For the path planning and collision avoidance part, we present multiple reactive path planning algorithms. We first propose a collision avoidance algorithm based on a simulated chain that responds to a virtual force field produced by encountering intruders. The key feature of the proposed approach is to model the future motion of both the intruder and the ownship using a chain of waypoints that are equally spaced in time. This timing information is used to continuously re-plan paths that minimize the probability of collision. Second, we present an innovative collision avoidance logic using an ownship centered coordinate system. The technique builds a graph in the local-level frame and uses the Dijkstra's algorithm to find the least cost path. An advantage of this approach is that collision avoidance is inherently a local phenomenon and can be more naturally represented in the local coordinates than the global coordinates. Finally, we propose a two step path planner for ground-based SAA systems. In the first step, an initial suboptimal path is generated using A* search. In the second step, using the A* solution as an initial condition, a chain of unit masses connected by springs and dampers evolves in a simulated force field. The chain is described by a set of ordinary differential equations that is driven by virtual forces to find the steady-state equilibrium. The simulation results show that the proposed approach produces collision-free plans while minimizing the path length. To move towards a deployable system, we apply collision detection and avoidance techniques to a variety of simulation and sensor modalities including camera, radar and ADS-B along with suitable tracking schemes. Keywords: unmanned aircraft system, small UAS, sense and avoid, minimum sensing range, airborne collision detection and avoidance, collision detection, collision risk assessment, collision avoidance, conflict detection, conflict avoidance, path planning.

What are the limits of energy focusing in sonoluminescence?

NASA Astrophysics Data System (ADS)

Putterman, Seth; Camara, C.; Kappus, B.; Su, C. K.; Kirilov, E.

2003-04-01

Sonoluminescence [SL] is amazing for the extraordinary degree by which ultrasonic energy can be focused by a cavitating bubble. Local energy dissipation exceeds Kirkhoff's law by 1E15 and the acoustic energy density concentrates by 12 orders of magnitude to create picosecond flashes of broadband ultraviolet light. At the minimum bubble radius, the acceleration exceeds 1E11 g and a megabar level shock wave is emitted into the surrounding fluid. For single bubbles driven at 30 KHz, SL is nature's smallest blackbody. This implies that the bubble's interior is such a dense plasma that the photon-matter mean free path is shorter than the wavelength of light, and suggests that SL originates in an unusual state of matter. Excitation of a vertical column of fluid [~10 Hz] so as to create a water hammer leads to the upscaling of SL and generation of flashes of light with 3E8 photons and peak powers approaching 1 W. At 1 MHz, the spectrum resembles bremsstrahlung from a transparent plasma with a temperature ~1 MK. At 10 MHz the collapsed size of the SL bubble approaches 10 nm, which raises the possibility that the SL parameter space may extend to the domain of quantum mechanics. [Research supported by DARPA and DOE.

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.

Migration of defect clusters and xenon-vacancy clusters in uranium dioxide

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

Chen, Dong; Gao, Fei; Deng, Huiqiu

2014-07-01

The possible transition states, minimum energy paths and migration mechanisms of defect clusters and xenon-vacancy defect clusters in uranium dioxide have been investigated using the dimer and the nudged elastic-band methods. The nearby O atom can easily hop into the oxygen vacancy position by overcoming a small energy barrier, which is much lower than that for the migration of a uranium vacancy. A simulation for a vacancy cluster consisting of two oxygen vacancies reveals that the energy barrier of the divacancy migration tends to decrease with increasing the separation distance of divacancy. For an oxygen interstitial, the migration barrier formore » the hopping mechanism is almost three times larger than that for the exchange mechanism. Xe moving between two interstitial sites is unlikely a dominant migration mechanism considering the higher energy barrier. A net migration process of a Xe-vacancy pair containing an oxygen vacancy and a xenon interstitial is identified by the NEB method. We expect the oxygen vacancy-assisted migration mechanism to possibly lead to a long distance migration of the Xe interstitials in UO2. The migration of defect clusters involving Xe substitution indicates that Xe atom migrating away from the uranium vacancy site is difficult.« less

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

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.

A Hybrid Metaheuristic DE/CS Algorithm for UCAV Three-Dimension Path Planning

PubMed Central

Wang, Gaige; Guo, Lihong; Duan, Hong; Wang, Heqi; Liu, Luo; Shao, Mingzhen

2012-01-01

Three-dimension path planning for uninhabited combat air vehicle (UCAV) is a complicated high-dimension optimization problem, which primarily centralizes on optimizing the flight route considering the different kinds of constrains under complicated battle field environments. A new hybrid metaheuristic differential evolution (DE) and cuckoo search (CS) algorithm is proposed to solve the UCAV three-dimension path planning problem. DE is applied to optimize the process of selecting cuckoos of the improved CS model during the process of cuckoo updating in nest. The cuckoos can act as an agent in searching the optimal UCAV path. And then, the UCAV can find the safe path by connecting the chosen nodes of the coordinates while avoiding the threat areas and costing minimum fuel. This new approach can accelerate the global convergence speed while preserving the strong robustness of the basic CS. The realization procedure for this hybrid metaheuristic approach DE/CS is also presented. In order to make the optimized UCAV path more feasible, the B-Spline curve is adopted for smoothing the path. To prove the performance of this proposed hybrid metaheuristic method, it is compared with basic CS algorithm. The experiment shows that the proposed approach is more effective and feasible in UCAV three-dimension path planning than the basic CS model. PMID:23193383

A hybrid metaheuristic DE/CS algorithm for UCAV three-dimension path planning.

PubMed

Wang, Gaige; Guo, Lihong; Duan, Hong; Wang, Heqi; Liu, Luo; Shao, Mingzhen

2012-01-01

Three-dimension path planning for uninhabited combat air vehicle (UCAV) is a complicated high-dimension optimization problem, which primarily centralizes on optimizing the flight route considering the different kinds of constrains under complicated battle field environments. A new hybrid metaheuristic differential evolution (DE) and cuckoo search (CS) algorithm is proposed to solve the UCAV three-dimension path planning problem. DE is applied to optimize the process of selecting cuckoos of the improved CS model during the process of cuckoo updating in nest. The cuckoos can act as an agent in searching the optimal UCAV path. And then, the UCAV can find the safe path by connecting the chosen nodes of the coordinates while avoiding the threat areas and costing minimum fuel. This new approach can accelerate the global convergence speed while preserving the strong robustness of the basic CS. The realization procedure for this hybrid metaheuristic approach DE/CS is also presented. In order to make the optimized UCAV path more feasible, the B-Spline curve is adopted for smoothing the path. To prove the performance of this proposed hybrid metaheuristic method, it is compared with basic CS algorithm. The experiment shows that the proposed approach is more effective and feasible in UCAV three-dimension path planning than the basic CS model.

Comparing laser-based open- and closed-path gas analyzers to measure methane fluxes using the eddy covariance method

USGS Publications Warehouse

Detto, Matteo; Verfaillie, Joseph; Anderson, Frank; Xu, Liukang; Baldocchi, Dennis

2011-01-01

Closed- and open-path methane gas analyzers are used in eddy covariance systems to compare three potential methane emitting ecosystems in the Sacramento-San Joaquin Delta (CA, USA): a rice field, a peatland pasture and a restored wetland. The study points out similarities and differences of the systems in field experiments and data processing. The closed-path system, despite a less intrusive placement with the sonic anemometer, required more care and power. In contrast, the open-path system appears more versatile for a remote and unattended experimental site. Overall, the two systems have comparable minimum detectable limits, but synchronization between wind speed and methane data, air density corrections and spectral losses have different impacts on the computed flux covariances. For the closed-path analyzer, air density effects are less important, but the synchronization and spectral losses may represent a problem when fluxes are small or when an undersized pump is used. For the open-path analyzer air density corrections are greater, due to spectroscopy effects and the classic Webb–Pearman–Leuning correction. Comparison between the 30-min fluxes reveals good agreement in terms of magnitudes between open-path and closed-path flux systems. However, the scatter is large, as consequence of the intensive data processing which both systems require.

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

Dorum, O.H.; Hoover, A.; Jones, J.P.

This paper addresses some issues in the development of sensor-based systems for mobile robot navigation which use range imaging sensors as the primary source for geometric information about the environment. In particular, we describe a model of scanning laser range cameras which takes into account the properties of the mechanical system responsible for image formation and a calibration procedure which yields improved accuracy over previous models. In addition, we describe an algorithm which takes the limitations of these sensors into account in path planning and path execution. In particular, range imaging sensors are characterized by a limited field of viewmore » and a standoff distance -- a minimum distance nearer than which surfaces cannot be sensed. These limitations can be addressed by enriching the concept of configuration space to include information about what can be sensed from a given configuration, and using this information to guide path planning and path following.« less

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.

On edge-aware path-based color spatial sampling for Retinex: from Termite Retinex to Light Energy-driven Termite Retinex

NASA Astrophysics Data System (ADS)

Simone, Gabriele; Cordone, Roberto; Serapioni, Raul Paolo; Lecca, Michela

2017-05-01

Retinex theory estimates the human color sensation at any observed point by correcting its color based on the spatial arrangement of the colors in proximate regions. We revise two recent path-based, edge-aware Retinex implementations: Termite Retinex (TR) and Energy-driven Termite Retinex (ETR). As the original Retinex implementation, TR and ETR scan the neighborhood of any image pixel by paths and rescale their chromatic intensities by intensity levels computed by reworking the colors of the pixels on the paths. Our interest in TR and ETR is due to their unique, content-based scanning scheme, which uses the image edges to define the paths and exploits a swarm intelligence model for guiding the spatial exploration of the image. The exploration scheme of ETR has been showed to be particularly effective: its paths are local minima of an energy functional, designed to favor the sampling of image pixels highly relevant to color sensation. Nevertheless, since its computational complexity makes ETR poorly practicable, here we present a light version of it, named Light Energy-driven TR, and obtained from ETR by implementing a modified, optimized minimization procedure and by exploiting parallel computing.

Barriers and dispersal surfaces in minimum-time interception. [for optimizing aircraft flight paths

NASA Technical Reports Server (NTRS)

Rajan, N.; Ardema, M. D.

1984-01-01

A method is proposed for mapping the barrier, dispersal, and control-level surfaces for a class of minimum-time interception and pursuit-evasion problems. Minimum-time interception of a target moving in a horizontal plane is formulated in a coordinate system whose origin is at the interceptor's terminal position and whose x-axis is along the terminal line of sight. This approach makes it possible to discuss the nature of the interceptor's extremals, using its extremal trajectory maps (ETMs), independently of target motion. The game surfaces are constructed by drawing sections of the isochrones, or constant minimum-time loci, from the interceptor and target ETMs. In this way, feedback solutions for the optimal controls are obtained. An example involving the interception of a target moving in a straight line at constant speed is presented.

Generalized Ensemble Sampling of Enzyme Reaction Free Energy Pathways

PubMed Central

Wu, Dongsheng; Fajer, Mikolai I.; Cao, Liaoran; Cheng, Xiaolin; Yang, Wei

2016-01-01

Free energy path sampling plays an essential role in computational understanding of chemical reactions, particularly those occurring in enzymatic environments. Among a variety of molecular dynamics simulation approaches, the generalized ensemble sampling strategy is uniquely attractive for the fact that it not only can enhance the sampling of rare chemical events but also can naturally ensure consistent exploration of environmental degrees of freedom. In this review, we plan to provide a tutorial-like tour on an emerging topic: generalized ensemble sampling of enzyme reaction free energy path. The discussion is largely focused on our own studies, particularly ones based on the metadynamics free energy sampling method and the on-the-path random walk path sampling method. We hope that this mini presentation will provide interested practitioners some meaningful guidance for future algorithm formulation and application study. PMID:27498634

Bond Dissociation Free Energies (BDFEs) of the Acidic H-A Bonds in HA(*)(-) Radical Anions by Three Different Pathways.

PubMed

Zhao, Yongyu; Bordwell, Frederick G.

1996-09-20

Cleavage of radical anions, HA(*)(-), have been considered to give either H(*) + A(-) (path a) or H(-) + A(*) (path b), and factors determining the preferred mode of cleavage have been discussed. It is conceivable that cleavage to give a proton and a radical dianion, HA(*)(-) right harpoon over left harpoon H(+) + A(*)(2)(-) (path c), might also be feasible. A method, based on a thermodynamic cycle, to estimate the bond dissociation free energy (BDFE) by path c has been devised. Comparison of the BDFEs for cleavage of the radical anions derived from 24 nitroaromatic OH, SH, NH, and CH acids by paths a, b, c has shown that path c is favored thermodynamically.

Automated Reconstruction of Neural Trees Using Front Re-initialization

PubMed Central

Mukherjee, Amit; Stepanyants, Armen

2013-01-01

This paper proposes a greedy algorithm for automated reconstruction of neural arbors from light microscopy stacks of images. The algorithm is based on the minimum cost path method. While the minimum cost path, obtained using the Fast Marching Method, results in a trace with the least cumulative cost between the start and the end points, it is not sufficient for the reconstruction of neural trees. This is because sections of the minimum cost path can erroneously travel through the image background with undetectable detriment to the cumulative cost. To circumvent this problem we propose an algorithm that grows a neural tree from a specified root by iteratively re-initializing the Fast Marching fronts. The speed image used in the Fast Marching Method is generated by computing the average outward flux of the gradient vector flow field. Each iteration of the algorithm produces a candidate extension by allowing the front to travel a specified distance and then tracking from the farthest point of the front back to the tree. Robust likelihood ratio test is used to evaluate the quality of the candidate extension by comparing voxel intensities along the extension to those in the foreground and the background. The qualified extensions are appended to the current tree, the front is re-initialized, and Fast Marching is continued until the stopping criterion is met. To evaluate the performance of the algorithm we reconstructed 6 stacks of two-photon microscopy images and compared the results to the ground truth reconstructions by using the DIADEM metric. The average comparison score was 0.82 out of 1.0, which is on par with the performance achieved by expert manual tracers. PMID:24386539

Laser-Based Production of Metallic Conducting Paths

NASA Astrophysics Data System (ADS)

Vedder, Christian; Stollenwerk, Jochen; Wissenbach, Konrad; Pirch, Norbert

For numerous devices such as OLEDs, solar cells or heated windows conducting paths are needed for collecting or distributing electricity on poorly or non-conducting surfaces. With established techniques the metallic paths can only be produced with a great deal of effort, incurring high costs for plant, equipment and energy. A new laser based process to manufacture conducting paths allows for writing narrow paths (down to 35 μm width) of Al, Cu, Ag or similar materials onto flat surfaces of glass (plain or coated with ITO) and silicon wafers by melting and vaporizing a metal foil through optical energy at high speeds of up to 2.5 m/s.

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.

Energy transfer model and its applications of ultrasonic gas flow-meter under static and dynamic flow rates

NASA Astrophysics Data System (ADS)

Fang, Min; Xu, Ke-Jun; Zhu, Wen-Jiao; Shen, Zi-Wen

2016-01-01

Most of the ultrasonic gas flow-meters measure the gas flow rate by calculating the ultrasonic transmission time difference between the downstream and upstream. Ultrasonic energy attenuation occurs in the processes of the ultrasonic generation, conversion, transmission, and reception. Additionally, at the same time, the gas flow will also affect the ultrasonic propagation during the measurement, which results in the ultrasonic energy attenuation and the offset of ultrasonic propagation path. Thus, the ultrasonic energy received by the transducer is weaker. When the gas flow rate increases, this effect becomes more apparent. It leads to the measurement accuracy reduced, and the measurement range narrowed. An energy transfer model, where the ultrasonic gas flow-meter under without/with the gas flow, is established by adopting the statistical analysis and curve fitting based on a large amount of experimental data. The static sub model without the gas flow expresses the energy conversion efficiency of ultrasonic gas transducers, and the dynamic sub model with the gas flow reflects the energy attenuation pattern following the flow rate variations. The mathematical model can be used to determine the minimum energy of the excitation signal for meeting the requirement of specific measurement range, and predict the maximum measurable flow rate in the case of fixed energy of excitation signal. Based on the above studies, a method to enhance the excitation signal energy is proposed under the output power of the transmitting circuit being a finite value so as to extend the measurement rage of ultrasonic gas flow-meter.

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

Improved Seam-Line Searching Algorithm for UAV Image Mosaic with Optical Flow

PubMed Central

Zhang, Weilong; Guo, Bingxuan; Liao, Xuan; Li, Wenzhuo

2018-01-01

Ghosting and seams are two major challenges in creating unmanned aerial vehicle (UAV) image mosaic. In response to these problems, this paper proposes an improved method for UAV image seam-line searching. First, an image matching algorithm is used to extract and match the features of adjacent images, so that they can be transformed into the same coordinate system. Then, the gray scale difference, the gradient minimum, and the optical flow value of pixels in adjacent image overlapped area in a neighborhood are calculated, which can be applied to creating an energy function for seam-line searching. Based on that, an improved dynamic programming algorithm is proposed to search the optimal seam-lines to complete the UAV image mosaic. This algorithm adopts a more adaptive energy aggregation and traversal strategy, which can find a more ideal splicing path for adjacent UAV images and avoid the ground objects better. The experimental results show that the proposed method can effectively solve the problems of ghosting and seams in the panoramic UAV images. PMID:29659526

Hydrogen-Oxygen PEM Regenerative Fuel Cell Development at NASA Glenn Research Center

NASA Technical Reports Server (NTRS)

Bents, David J.; Scullin, Vincent J.; Chang, B. J.; Johnson, Donald W.; Garcia, Christopher P.; Jakupca, Ian J.

2006-01-01

The closed-cycle hydrogen-oxygen PEM regenerative fuel cell (RFC) at NASA Glenn Research Center has demonstrated multiple back to back contiguous cycles at rated power, and round trip efficiencies up to 52 percent. It is the first fully closed cycle regenerative fuel cell ever demonstrated (entire system is sealed: nothing enters or escapes the system other than electrical power and heat). During FY2006 the system has undergone numerous modifications and internal improvements aimed at reducing parasitic power, heat loss and noise signature, increasing its functionality as an unattended automated energy storage device, and in-service reliability. It also serves as testbed towards development of a 600 W-hr/kg flight configuration, through the successful demonstration of lightweight fuel cell and electrolyser stacks and supporting components. The RFC has demonstrated its potential as an energy storage device for aerospace solar power systems such as solar electric aircraft, lunar and planetary surface installations; any airless environment where minimum system weight is critical. Its development process continues on a path of risk reduction for the flight system NASA will eventually need for the manned lunar outpost.

Light-induced defects in hybrid lead halide perovskite

NASA Astrophysics Data System (ADS)

Sharia, Onise; Schneider, William

One of the main challenges facing organohalide perovskites for solar application is stability. Solar cells must last decades to be economically viable alternatives to traditional energy sources. While some causes of instability can be avoided through engineering, light-induced defects can be fundamentally limiting factor for practical application of the material. Light creates large numbers of electron and hole pairs that can contribute to degradation processes. Using ab initio theoretical methods, we systematically explore first steps of light induced defect formation in methyl ammonium lead iodide, MAPbI3. In particular, we study charged and neutral Frenkel pair formation involving Pb and I atoms. We find that most of the defects, except negatively charged Pb Frenkel pairs, are reversible, and thus most do not lead to degradation. Negative Pb defects create a mid-gap state and localize the conduction band electron. A minimum energy path study shows that, once the first defect is created, Pb atoms migrate relatively fast. The defects have two detrimental effects on the material. First, they create charge traps below the conduction band. Second, they can lead to degradation of the material by forming Pb clusters.

Formation of Anionic C, N-bearing Chains in the Interstellar Medium via Reactions of H- with HC x N for Odd-valued x from 1 to 7

NASA Astrophysics Data System (ADS)

Gianturco, F. A.; Satta, M.; Yurtsever, E.; Wester, R.

2017-11-01

We investigate the relative efficiencies of low-temperature chemical reactions in the interstellar medium with H- anion reacting in the gas phase with cyanopolyyne neutral molecules, leading to the formation of anionic {{{C}}}x{{{N}}}- linear chains of different lengths and of H2. All the reactions turn out to be without barriers, highly exothermic reactions that provide a chemical route to the formation of anionic chains of the same length. Some of the anions have been observed in the dark molecular clouds and in the diffuse interstellar envelopes. Quantum calculations are carried out for the corresponding reactive potential energy surfaces for all the odd-numbered members of the series (x = 1, 3, 5, 7). We employ the minimum energy paths to obtain the relevant transition state configurations and use the latter within the variational transition state model to obtain the chemical rates. The present results indicate that at typical temperatures around 100 K, a set of significantly larger rate values exists for x = 3 and x = 5, while the rate values are smaller for CN- and {{{C}}}7{{{N}}}-. At those temperatures, however, all the rates turn out to be larger than the estimates in the current literature for the radiative electron attachment (REA) rates, thus indicating the greater importance of the present chemical path with respect to REA processes at those temperatures. The physical reasons for our findings are discussed in detail and linked with the existing observational findings.

An Alternative Humans to Mars Approach: Reducing Mission Mass with Multiple Mars Flyby Trajectories and Minimal Capability Investments

NASA Technical Reports Server (NTRS)

Whitley, Ryan J.; Jedrey, Richard; Landau, Damon; Ocampo, Cesar

2015-01-01

Mars flyby trajectories and Earth return trajectories have the potential to enable lower- cost and sustainable human exploration of Mars. Flyby and return trajectories are true minimum energy paths with low to zero post-Earth departure maneuvers. By emplacing the large crew vehicles required for human transit on these paths, the total fuel cost can be reduced. The traditional full-up repeating Earth-Mars-Earth cycler concept requires significant infrastructure, but a Mars only flyby approach minimizes mission mass and maximizes opportunities to build-up missions in a stepwise manner. In this paper multiple strategies for sending a crew of 4 to Mars orbit and back are examined. With pre-emplaced assets in Mars orbit, a transit habitat and a minimally functional Mars taxi, a complete Mars mission can be accomplished in 3 SLS launches and 2 Mars Flyby's, including Orion. While some years are better than others, ample opportunities exist within a given 15-year Earth-Mars alignment cycle. Building up a mission cadence over time, this approach can translate to Mars surface access. Risk reduction, which is always a concern for human missions, is mitigated by the use of flybys with Earth return (some of which are true free returns) capability.

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

Chen, Hang, E-mail: hangchen@mit.edu; Thill, Peter; Cao, Jianshu

In biochemical systems, intrinsic noise may drive the system switch from one stable state to another. We investigate how kinetic switching between stable states in a bistable network is influenced by dynamic disorder, i.e., fluctuations in the rate coefficients. Using the geometric minimum action method, we first investigate the optimal transition paths and the corresponding minimum actions based on a genetic toggle switch model in which reaction coefficients draw from a discrete probability distribution. For the continuous probability distribution of the rate coefficient, we then consider two models of dynamic disorder in which reaction coefficients undergo different stochastic processes withmore » the same stationary distribution. In one, the kinetic parameters follow a discrete Markov process and in the other they follow continuous Langevin dynamics. We find that regulation of the parameters modulating the dynamic disorder, as has been demonstrated to occur through allosteric control in bistable networks in the immune system, can be crucial in shaping the statistics of optimal transition paths, transition probabilities, and the stationary probability distribution of the network.« less

New Insights into the Electroreduction of Ethylene Sulfite as Electrolyte Additive for Facilitating Solid Electrolyte Interphase of Lithium Ion Battery

PubMed Central

Sun, Youmin; Wang, Yixuan

2017-01-01

To help understand the solid electrolyte interphase (SEI) formation facilitated by electrolyte additives of lithium-ion batteries (LIB) the supermolecular clusters [(ES)Li+(PC)m](PC)n (m=1–2; n=0, 6, and 9) were used to investigate the electroreductive decompositions of the electrolyte additive, ethylene sulfite (ES), as well as the solvent, propylene carbonate (PC) with density functional theory. The results show that ES can be reduced prior to PC, resulting in a reduction precursor that will then undergo a ring opening decomposition to yield a radical anion. A new concerted pathway (path B) was located for the ring opening of the reduced ES, which has much lower energy barrier than the previously reported stepwise pathway (path A). The transition state for the ring opening of PC induced by the reduced ES (path C, indirect path) is closer to that of path A than path B in energy. The direct ring opening of the reduced PC (path D) has lower energy barrier than those of paths A, B and C, yet it is less favorable than the latter paths in terms of thermodynamics (vertical electron affinity or the reduction potential dissociation energy). The overall rate constant including the initial reduction and the subsequent ring opening for path B is the largest among the four paths, followed by paths A>C>D, which further signifies the importance of the concerted new path in facilitating the SEI. The hybrid models, the supermolecular cluster augmented by polarized continuum model, PCM-[(ES)Li+(PC)2](PC)n (n=0,6, and 9), were used to further estimate the reduction potential by taking into account both explicit and implicit solvent effects. The second solvation shell of Li+ in [(ES)Li+(PC)2](PC)n (n=6, and 9) partially compensates the overestimation of solvent effects arising from the PCM model for the naked (ES)Li+(PC)2, and the theoretical reduction potential with PCM-[(ES)Li+(PC)2](PC)6 (1.90–1.93V) agrees very well with the experimental one (1.8–2.0V). PMID:28220165

New insights into the electroreduction of ethylene sulfite as an electrolyte additive for facilitating solid electrolyte interphase formation in lithium ion batteries.

PubMed

Sun, Youmin; Wang, Yixuan

2017-03-01

To help understand the solid electrolyte interphase (SEI) formation facilitated by electrolyte additives of lithium-ion batteries (LIBs) the supermolecular clusters [(ES)Li + (PC) m ](PC) n (m = 1-2; n = 0, 6 and 9) were used to investigate the electroreductive decompositions of the electrolyte additive ethylene sulfite (ES) as well as the solvent propylene carbonate (PC) with density functional theory. The results show that ES can be reduced prior to PC, resulting in a reduction precursor that will then undergo a ring opening decomposition to yield a radical anion. A new concerted pathway (path B) was located for the ring opening of the reduced ES, which has a much lower energy barrier than the previously reported stepwise pathway (path A). The transition state for the ring opening of PC induced by the reduced ES (path C, indirect path) is closer to that of path A than path B in energy. The direct ring opening of the reduced PC (path D) has a lower energy barrier than paths A, B and C, yet it is less favorable than the latter paths in terms of thermodynamics (vertical electron affinity or reduction potential and dissociation energy). The overall rate constant including the initial reduction and the subsequent ring opening for path B is the largest among the four paths, followed by paths A > C > D, which further signifies the importance of the concerted new path in facilitating the SEI formation. The hybrid models, the supermolecular clusters augmented by a polarized continuum model, PCM-[(ES)Li + (PC) 2 ](PC) n (n = 0, 6 and 9), were used to further estimate the reduction potential by taking into account both explicit and implicit solvent effects. The second solvation shell of Li + in [(ES)Li + (PC) 2 ](PC) n (n = 6 and 9) partially compensates the overestimation of solvent effects arising from the PCM for the naked (ES)Li + (PC) 2 , and the theoretical reduction potential of PCM-[(ES)Li + (PC) 2 ](PC) 6 (1.90-1.93 V) agrees very well with the experimental one (1.8-2.0 V).

Steiner trees and spanning trees in six-pin soap films

NASA Astrophysics Data System (ADS)

Dutta, Prasun; Khastgir, S. Pratik; Roy, Anushree

2010-02-01

The problem of finding minimum (local as well as absolute) path lengths joining given points (or terminals) on a plane is known as the Steiner problem. The Steiner problem arises in finding the minimum total road length joining several towns and cities. We study the Steiner tree problem using six-pin soap films. Experimentally, we observe spanning trees as well as Steiner trees partly by varying the pin diameter. We propose a possibly exact expression for the length of a spanning tree or a Steiner tree, which fails mysteriously in certain cases.

Transition path time distribution and the transition path free energy barrier.

PubMed

Pollak, Eli

2016-10-19

The recent experimental measurement of the transition path time distributions of proteins presents several challenges to theory. Firstly, why do the fits of the experimental data to a theoretical expression lead to barrier heights which are much lower than the free energies of activation of the observed transitions? Secondly, there is the theoretical question of determining the transition path time distribution, without invoking the Smoluchowski limit. In this paper, we derive an exact expression for a transition path time distribution which is valid for arbitrary memory friction using the normal mode transformation which underlies Kramers' rate theory. We then recall that for low barriers, there is a noticeable difference between the transition path time distribution obtained with absorbing boundary conditions and free boundary conditions. For the former, the transition times are shorter, since recrossings of the boundaries are disallowed. As a result, if one uses the distribution based on absorbing boundary conditions to fit the experimental data, one will find that the transition path barrier will be larger than the values found based on a theory with free boundary conditions. We then introduce the paradigm of a transition path barrier height, and show that one should always expect it to be much smaller than the activation energy.

Functional integration of vertical flight path and speed control using energy principles

NASA Technical Reports Server (NTRS)

Lambregts, A. A.

1984-01-01

A generalized automatic flight control system was developed which integrates all longitudinal flight path and speed control functions previously provided by a pitch autopilot and autothrottle. In this design, a net thrust command is computed based on total energy demand arising from both flight path and speed targets. The elevator command is computed based on the energy distribution error between flight path and speed. The engine control is configured to produce the commanded net thrust. The design incorporates control strategies and hierarchy to deal systematically and effectively with all aircraft operational requirements, control nonlinearities, and performance limits. Consistent decoupled maneuver control is achieved for all modes and flight conditions without outer loop gain schedules, control law submodes, or control function duplication.

Oxygen enhanced switching to combustion of lower rank fuels

DOEpatents

Kobayashi, Hisashi; Bool, III, Lawrence E.; Wu, Kuang Tsai

2004-03-02

A furnace that combusts fuel, such as coal, of a given minimum energy content to obtain a stated minimum amount of energy per unit of time is enabled to combust fuel having a lower energy content, while still obtaining at least the stated minimum energy generation rate, by replacing a small amount of the combustion air fed to the furnace by oxygen. The replacement of oxygen for combustion air also provides reduction in the generation of NOx.

[Reconstruction of urban land space based on minimum cumulative resistance model: a case study of Xintang Town, Guangzhou City].

PubMed

Zhong, Shi-Yu; Wu, Qing; Li, Yu; Cheng, Jin-Ping

2012-11-01

Based on the source-sink landscape theory and the principles of ecosystem services, the minimum cumulative resistance (MCR) model was modified, where the urban center construction land was taken as the expansion source, and the contribution rate of ecological land ecosystem services value was considered as the resistance coefficient. With the modified MCR, the urban spatial expansion process of Xintang Town, Guangzhou City was successfully simulated, and, based on the protection of ecological security pattern, the optimum path for reconstructing urban land space was put forward. The simulated urban spatial expansion short path in 1988-2008 was in accordance with the real situation. By the modified MCR, the urban space was divided into four zones of high, higher, medium, and low resistance, with the area of 80.84, 78.90, 24.26, and 61.88 km2, respectively. The expansion path of the urban space was along the route from low to medium and then to high resistance zones successively. The land suitable for eco-protection and construction had an area of 159.74 km2 and 86.14 km2, while the ecological conflict area (17.37 km2) was mainly located in higher and high resistance zones, being 10.38 and 6.99 km2, respectively. The modified MCR could not only effectively reflect the distribution area of urban land use and the conflict relationship between urban construction and ecological protection, but also reasonably judge the best developmental short path for urban spatial expansion.

Optimal Path Determination for Flying Vehicle to Search an Object

NASA Astrophysics Data System (ADS)

Heru Tjahjana, R.; Heri Soelistyo U, R.; Ratnasari, L.; Irawanto, B.

2018-01-01

In this paper, a method to determine optimal path for flying vehicle to search an object is proposed. Background of the paper is controlling air vehicle to search an object. Optimal path determination is one of the most popular problem in optimization. This paper describe model of control design for a flying vehicle to search an object, and focus on the optimal path that used to search an object. In this paper, optimal control model is used to control flying vehicle to make the vehicle move in optimal path. If the vehicle move in optimal path, then the path to reach the searched object also optimal. The cost Functional is one of the most important things in optimal control design, in this paper the cost functional make the air vehicle can move as soon as possible to reach the object. The axis reference of flying vehicle uses N-E-D (North-East-Down) coordinate system. The result of this paper are the theorems which say that the cost functional make the control optimal and make the vehicle move in optimal path are proved analytically. The other result of this paper also shows the cost functional which used is convex. The convexity of the cost functional is use for guarantee the existence of optimal control. This paper also expose some simulations to show an optimal path for flying vehicle to search an object. The optimization method which used to find the optimal control and optimal path vehicle in this paper is Pontryagin Minimum Principle.

The Marriage of Residential Energy Codes and Rating Systems: Conflict Resolution or Just Conflict?

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

Taylor, Zachary T.; Mendon, Vrushali V.

2014-08-21

After three decades of coexistence at a distance, model residential energy codes and residential energy rating systems have come together in the 2015 International Energy Conservation Code. At the October, 2013, International Code Council’s Public Comment Hearing, a new compliance path based on an Energy Rating Index was added to the IECC. Although not specifically named in the code, RESNET’s HERS rating system is the likely candidate Index for most jurisdictions. While HERS has been a mainstay in various beyond-code programs for many years, its direct incorporation into the most popular model energy code raises questions about the equivalence ofmore » a HERS-based compliance path and the traditional IECC performance compliance path, especially because the two approaches use different efficiency metrics, are governed by different simulation rules, and have different scopes with regard to energy impacting house features. A detailed simulation analysis of more than 15,000 house configurations reveals a very large range of HERS Index values that achieve equivalence with the IECC’s performance path. This paper summarizes the results of that analysis and evaluates those results against the specific Energy Rating Index values required by the 2015 IECC. Based on the home characteristics most likely to result in disparities between HERS-based compliance and performance path compliance, potential impacts on the compliance process, state and local adoption of the new code, energy efficiency in the next generation of homes subject to this new code, and future evolution of model code formats are discussed.« less

Photonic-powered cable assembly

DOEpatents

Sanderson, Stephen N.; Appel, Titus James; Wrye, IV, Walter C.

2013-01-22

A photonic-cable assembly includes a power source cable connector ("PSCC") coupled to a power receive cable connector ("PRCC") via a fiber cable. The PSCC electrically connects to a first electronic device and houses a photonic power source and an optical data transmitter. The fiber cable includes an optical transmit data path coupled to the optical data transmitter, an optical power path coupled to the photonic power source, and an optical feedback path coupled to provide feedback control to the photonic power source. The PRCC electrically connects to a second electronic device and houses an optical data receiver coupled to the optical transmit data path, a feedback controller coupled to the optical feedback path to control the photonic power source, and a photonic power converter coupled to the optical power path to convert photonic energy received over the optical power path to electrical energy to power components of the PRCC.

Photonic-powered cable assembly

DOEpatents

Sanderson, Stephen N; Appel, Titus James; Wrye, IV, Walter C

2014-06-24

A photonic-cable assembly includes a power source cable connector ("PSCC") coupled to a power receive cable connector ("PRCC") via a fiber cable. The PSCC electrically connects to a first electronic device and houses a photonic power source and an optical data transmitter. The fiber cable includes an optical transmit data path coupled to the optical data transmitter, an optical power path coupled to the photonic power source, and an optical feedback path coupled to provide feedback control to the photonic power source. The PRCC electrically connects to a second electronic device and houses an optical data receiver coupled to the optical transmit data path, a feedback controller coupled to the optical feedback path to control the photonic power source, and a photonic power converter coupled to the optical power path to convert photonic energy received over the optical power path to electrical energy to power components of the PRCC.

Developmental dysplasia of the hip: A computational biomechanical model of the path of least energy for closed reduction.

PubMed

Zwawi, Mohammed A; Moslehy, Faissal A; Rose, Christopher; Huayamave, Victor; Kassab, Alain J; Divo, Eduardo; Jones, Brendan J; Price, Charles T

2017-08-01

This study utilized a computational biomechanical model and applied the least energy path principle to investigate two pathways for closed reduction of high grade infantile hip dislocation. The principle of least energy when applied to moving the femoral head from an initial to a final position considers all possible paths that connect them and identifies the path of least resistance. Clinical reports of severe hip dysplasia have concluded that reduction of the femoral head into the acetabulum may occur by a direct pathway over the posterior rim of the acetabulum when using the Pavlik harness, or by an indirect pathway with reduction through the acetabular notch when using the modified Hoffman-Daimler method. This computational study also compared the energy requirements for both pathways. The anatomical and muscular aspects of the model were derived using a combination of MRI and OpenSim data. Results of this study indicate that the path of least energy closely approximates the indirect pathway of the modified Hoffman-Daimler method. The direct pathway over the posterior rim of the acetabulum required more energy for reduction. This biomechanical analysis confirms the clinical observations of the two pathways for closed reduction of severe hip dysplasia. The path of least energy closely approximated the modified Hoffman-Daimler method. Further study of the modified Hoffman-Daimler method for reduction of severe hip dysplasia may be warranted based on this computational biomechanical analysis. © 2016 The Authors. Journal of Orthopaedic Research Published by Wiley Periodicals, Inc. on behalf of Orthopaedic Research Society. J Orthop Res 35:1799-1805, 2017. © 2016 The Authors. Journal of Orthopaedic Research Published by Wiley Periodicals, Inc. on behalf of Orthopaedic Research Society.

Characterization of the Minimum Energy Paths for the Reactions of CH(X(sup 2 Pi) and (1)CH2 with C2H2

NASA Technical Reports Server (NTRS)

Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

1994-01-01

The reactions of CH(sup 2 Pi) and singlet methylene (1)CH2 with acetylene lead to intermediates which may be important in soot formation. CH(sup 2 Pi) + acetylene leads to CHCHCH (C3H3), CHCCH (C3H2), and propargyl (CH2CCH). (1)CH2 + acetylene leads to cyclopropene and propargyl. All of these reaction products are formed with no barrier. Miller and Melius have previously discussed the dimerization of propargyl to give benzene. C3H3 and C3H2 can dimerize with no barrier to give benzene and para-benzyne, respectively. C3H3 and C3H2 can also add to smaller polynuclear aromatic hydrocarbons (PAH), and may be important species in forming larger PAH or fullerenes.

A Bat Algorithm with Mutation for UCAV Path Planning

PubMed Central

Wang, Gaige; Guo, Lihong; Duan, Hong; Liu, Luo; Wang, Heqi

2012-01-01

Path planning for uninhabited combat air vehicle (UCAV) is a complicated high dimension optimization problem, which mainly centralizes on optimizing the flight route considering the different kinds of constrains under complicated battle field environments. Original bat algorithm (BA) is used to solve the UCAV path planning problem. Furthermore, a new bat algorithm with mutation (BAM) is proposed to solve the UCAV path planning problem, and a modification is applied to mutate between bats during the process of the new solutions updating. Then, the UCAV can find the safe path by connecting the chosen nodes of the coordinates while avoiding the threat areas and costing minimum fuel. This new approach can accelerate the global convergence speed while preserving the strong robustness of the basic BA. The realization procedure for original BA and this improved metaheuristic approach BAM is also presented. To prove the performance of this proposed metaheuristic method, BAM is compared with BA and other population-based optimization methods, such as ACO, BBO, DE, ES, GA, PBIL, PSO, and SGA. The experiment shows that the proposed approach is more effective and feasible in UCAV path planning than the other models. PMID:23365518

Path coloring on the Mesh

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

Rabani, Y.

In the minimum path coloring problem, we are given a list of pairs of vertices of a graph. We are asked to connect each pair by a colored path. Paths of the same color must be edge disjoint. Our objective is to minimize the number of colors used. This problem was raised by Aggarwal et al and Raghavan and Upfal as a model for routing in all-optical networks. It is also related to questions in circuit routing. In this paper, we improve the O (ln N) approximation result of Kleinberg and Tardos for path coloring on the N x Nmore » mesh. We give an O(1) approximation algorithm to the number of colors needed, and a poly(ln ln N) approximation algorithm to the choice of paths and colors. To the best of our knowledge, these are the first sub-logarithmic bounds for any network other than trees, rings, or trees of rings. Our results are based on developing new techniques for randomized rounding. These techniques iteratively improve a fractional solution until it approaches integrality. They are motivated by the method used by Leighton, Maggs, and Rao for packet routing.« less

Analytical transmissibility based transfer path analysis for multi-energy-domain systems using four-pole parameter theory

NASA Astrophysics Data System (ADS)

Mashayekhi, Mohammad Jalali; Behdinan, Kamran

2017-10-01

The increasing demand to minimize undesired vibration and noise levels in several high-tech industries has generated a renewed interest in vibration transfer path analysis. Analyzing vibration transfer paths within a system is of crucial importance in designing an effective vibration isolation strategy. Most of the existing vibration transfer path analysis techniques are empirical which are suitable for diagnosis and troubleshooting purpose. The lack of an analytical transfer path analysis to be used in the design stage is the main motivation behind this research. In this paper an analytical transfer path analysis based on the four-pole theory is proposed for multi-energy-domain systems. Bond graph modeling technique which is an effective approach to model multi-energy-domain systems is used to develop the system model. In this paper an electro-mechanical system is used as a benchmark example to elucidate the effectiveness of the proposed technique. An algorithm to obtain the equivalent four-pole representation of a dynamical systems based on the corresponding bond graph model is also presented in this paper.

Ion nose spectral structures observed by the Van Allen Probes

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

Ferradas, C. P.; Zhang, J. -C.; Spence, H. E.

Here, we present a statistical study of nose-like structures observed in energetic hydrogen, helium, and oxygen ions near the inner edge of the plasma sheet. Nose structures are spectral features named after the characteristic shapes of energy bands or gaps in the energy-time spectrograms of in situ measured ion fluxes. Using 22 months of observations from the Helium Oxygen Proton Electron (HOPE) instrument onboard Van Allen Probe A, we determine the number of noses observed, and the minimum L-shell reached and energy of each nose on each pass through the inner magnetosphere. We find that multiple noses occur more frequentlymore » in heavy ions than in H +, and are most often observed during quiet times. The heavy-ion noses penetrate to lower L shells than H + noses and there is an energy-magnetic local time (MLT) dependence in the nose locations and energies that is similar for all species. The observations are interpreted using a steady-state model of ion drift in the inner magnetosphere. The model is able to explain the energy and MLT dependence of the different types of nose structures. Different ion charge exchange lifetimes are the main cause for the deeper penetration of heavy-ion noses. The species dependence and preferred geomagnetic conditions of multiple-nose events indicate that they must be on long drift paths, leading to strong charge-exchange effects. The results provide important insight into the spatial distribution, species dependence, and geomagnetic conditions under which nose structures occur.« less

Ion nose spectral structures observed by the Van Allen Probes

DOE PAGES

Ferradas, C. P.; Zhang, J. -C.; Spence, H. E.; ...

2016-11-22

Here, we present a statistical study of nose-like structures observed in energetic hydrogen, helium, and oxygen ions near the inner edge of the plasma sheet. Nose structures are spectral features named after the characteristic shapes of energy bands or gaps in the energy-time spectrograms of in situ measured ion fluxes. Using 22 months of observations from the Helium Oxygen Proton Electron (HOPE) instrument onboard Van Allen Probe A, we determine the number of noses observed, and the minimum L-shell reached and energy of each nose on each pass through the inner magnetosphere. We find that multiple noses occur more frequentlymore » in heavy ions than in H +, and are most often observed during quiet times. The heavy-ion noses penetrate to lower L shells than H + noses and there is an energy-magnetic local time (MLT) dependence in the nose locations and energies that is similar for all species. The observations are interpreted using a steady-state model of ion drift in the inner magnetosphere. The model is able to explain the energy and MLT dependence of the different types of nose structures. Different ion charge exchange lifetimes are the main cause for the deeper penetration of heavy-ion noses. The species dependence and preferred geomagnetic conditions of multiple-nose events indicate that they must be on long drift paths, leading to strong charge-exchange effects. The results provide important insight into the spatial distribution, species dependence, and geomagnetic conditions under which nose structures occur.« less

Ion nose spectral structures observed by the Van Allen Probes

NASA Astrophysics Data System (ADS)

Ferradas, C. P.; Zhang, J.-C.; Spence, H. E.; Kistler, L. M.; Larsen, B. A.; Reeves, G.; Skoug, R.; Funsten, H.

2016-12-01

We present a statistical study of nose-like structures observed in energetic hydrogen, helium, and oxygen ions near the inner edge of the plasma sheet. Nose structures are spectral features named after the characteristic shapes of energy bands or gaps in the energy-time spectrograms of in situ measured ion fluxes. Using 22 months of observations from the Helium Oxygen Proton Electron instrument onboard Van Allen Probe A, we determine the number of noses observed, and the minimum L shell reached and energy of each nose on each pass through the inner magnetosphere. We find that multiple noses occur more frequently in heavy ions than in H+ and are most often observed during quiet times. The heavy-ion noses penetrate to lower L shells than H+ noses, and there is an energy-magnetic local time (MLT) dependence in the nose locations and energies that is similar for all species. The observations are interpreted by using a steady state model of ion drift in the inner magnetosphere. The model is able to explain the energy and MLT dependence of the different types of nose structures. Different ion charge-exchange lifetimes are the main cause for the deeper penetration of heavy-ion noses. The species dependence and preferred geomagnetic conditions of multiple-nose events indicate that they must be on long drift paths, leading to strong charge-exchange effects. The results provide important insight into the spatial distribution, species dependence, and geomagnetic conditions under which nose structures occur.

A superconducting magnet mandrel with minimum symmetry laminations for proton therapy

NASA Astrophysics Data System (ADS)

Caspi, S.; Arbelaez, D.; Brouwer, L.; Dietderich, D. R.; Felice, H.; Hafalia, R.; Prestemon, S.; Robin, D.; Sun, C.; Wan, W.

2013-08-01

The size and weight of ion-beam cancer therapy gantries are frequently determined by a large aperture, curved, ninety degree, dipole magnet. The higher fields achievable with superconducting technology promise to greatly reduce the size and weight of this magnet and therefore also the gantry as a whole. This paper reports advances in the design of winding mandrels for curved, canted cosine-theta (CCT) magnets in the context of a preliminary magnet design for a proton gantry. The winding mandrel is integral to the CCT design and significantly affects the construction cost, stress management, winding feasibility, eddy current power losses, and field quality of the magnet. A laminated mandrel design using a minimum symmetry in the winding path is introduced and its feasibility demonstrated by a rapid prototype model. Piecewise construction of the mandrel using this laminated approach allows for increased manufacturing techniques and material choices. Sectioning the mandrel also reduces eddy currents produced during field changes accommodating the scan of beam energies during treatment. This symmetry concept can also greatly reduce the computational resources needed for 3D finite element calculations. It is shown that the small region of symmetry forming the laminations combined with periodic boundary conditions can model the entire magnet geometry disregarding the ends.

Magnetism in thin transition metal alloys

NASA Astrophysics Data System (ADS)

Janke-Gilman, Nathaniel; Reade

Magnetic linear dichroism measurements allowed us to measure atomic moments and spin order in alloy magnetic systems with chemical specificity and surface sensitivity. The width of the dichroism spectrum is a measure of the atomic moment via the local exchange, while the dichroism amplitude is a measure of the elemental contribution to magnetic order in the alloy via the dipole selection rules. A novel method has been introduced to systematically determine the dichroism width and amplitude. Changing magnetic moments have been tracked with changing alloy composition, along with changes in the magnetic easy axis and Curie temperature. Measurements have been made of the bandstructure and band topology near the Fermi energy. Well defined spin and k states are selected using high energy and k resolution. The 'Stoner gap' in d bands near the Fermi energy is equal to the minimum energy spin-flip excitation available to d electrons in particular symmetry states. The size and shape of the sp band Fermi surface in momentum space determines the periodicity of oscillatory magnetic coupling. The exchange splitting in the sp bands is one measure of changing magnetization in a magnetic alloy, while the spin dependent mean free path is the inverse of the band width dk. The strong variation of these effects from one magnetic impurity to another supports the concept of magnetic impurity doping in magnetoelectronic devices. When the thickness of a magnetic system is sufficiently reduced, the finite size effect leads to reduction in the critical temperature Tc with decreasing thickness n according to the power law 1 - Tc(n)/Tc(bulk) = b n^lambda.Deviations from this power law have been observed by many authors in the ultrathin film limit (2--3 monolayers or less). We have shown that these deviations from power law behavior arise when the film thickness becomes less than the mean range of spin-spin interactions in the magnetic film, at which point the reduced surface free energy term dominates. The quantity b provides a measure of this range of spin-spin interactions. The range of magnetic interactions scales with the mean free path of minority spins.

Congestion patterns of electric vehicles with limited battery capacity.

PubMed

Jing, Wentao; Ramezani, Mohsen; An, Kun; Kim, Inhi

2018-01-01

The path choice behavior of battery electric vehicle (BEV) drivers is influenced by the lack of public charging stations, limited battery capacity, range anxiety and long battery charging time. This paper investigates the congestion/flow pattern captured by stochastic user equilibrium (SUE) traffic assignment problem in transportation networks with BEVs, where the BEV paths are restricted by their battery capacities. The BEV energy consumption is assumed to be a linear function of path length and path travel time, which addresses both path distance limit problem and road congestion effect. A mathematical programming model is proposed for the path-based SUE traffic assignment where the path cost is the sum of the corresponding link costs and a path specific out-of-energy penalty. We then apply the convergent Lagrangian dual method to transform the original problem into a concave maximization problem and develop a customized gradient projection algorithm to solve it. A column generation procedure is incorporated to generate the path set. Finally, two numerical examples are presented to demonstrate the applicability of the proposed model and the solution algorithm.

Congestion patterns of electric vehicles with limited battery capacity

PubMed Central

2018-01-01

The path choice behavior of battery electric vehicle (BEV) drivers is influenced by the lack of public charging stations, limited battery capacity, range anxiety and long battery charging time. This paper investigates the congestion/flow pattern captured by stochastic user equilibrium (SUE) traffic assignment problem in transportation networks with BEVs, where the BEV paths are restricted by their battery capacities. The BEV energy consumption is assumed to be a linear function of path length and path travel time, which addresses both path distance limit problem and road congestion effect. A mathematical programming model is proposed for the path-based SUE traffic assignment where the path cost is the sum of the corresponding link costs and a path specific out-of-energy penalty. We then apply the convergent Lagrangian dual method to transform the original problem into a concave maximization problem and develop a customized gradient projection algorithm to solve it. A column generation procedure is incorporated to generate the path set. Finally, two numerical examples are presented to demonstrate the applicability of the proposed model and the solution algorithm. PMID:29543875

Improvements of the Ray-Tracing Based Method Calculating Hypocentral Loci for Earthquake Location

NASA Astrophysics Data System (ADS)

Zhao, A. H.

2014-12-01

Hypocentral loci are very useful to reliable and visual earthquake location. However, they can hardly be analytically expressed when the velocity model is complex. One of methods numerically calculating them is based on a minimum traveltime tree algorithm for tracing rays: a focal locus is represented in terms of ray paths in its residual field from the minimum point (namely initial point) to low residual points (referred as reference points of the focal locus). The method has no restrictions on the complexity of the velocity model but still lacks the ability of correctly dealing with multi-segment loci. Additionally, it is rather laborious to set calculation parameters for obtaining loci with satisfying completeness and fineness. In this study, we improve the ray-tracing based numerical method to overcome its advantages. (1) Reference points of a hypocentral locus are selected from nodes of the model cells that it goes through, by means of a so-called peeling method. (2) The calculation domain of a hypocentral locus is defined as such a low residual area that its connected regions each include one segment of the locus and hence all the focal locus segments are respectively calculated with the minimum traveltime tree algorithm for tracing rays by repeatedly assigning the minimum residual reference point among those that have not been traced as an initial point. (3) Short ray paths without branching are removed to make the calculated locus finer. Numerical tests show that the improved method becomes capable of efficiently calculating complete and fine hypocentral loci of earthquakes in a complex model.

The path integral on the pseudosphere

NASA Astrophysics Data System (ADS)

Grosche, C.; Steiner, F.

1988-02-01

A rigorous path integral treatment for the d-dimensional pseudosphere Λd-1 , a Riemannian manifold of constant negative curvature, is presented. The path integral formulation is based on a canonical approach using Weyl-ordering and the Hamiltonian path integral defined on midpoints. The time-dependent and energy-dependent Feynman kernels obtain different expressions in the even- and odd-dimensional cases, respectively. The special case of the three-dimensional pseudosphere, which is analytically equivalent to the Poincaré upper half plane, the Poincaré disc, and the hyperbolic strip, is discussed in detail including the energy spectrum and the normalised wave-functions.

System and method for optimal load and source scheduling in context aware homes

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

Shetty, Pradeep; Foslien Graber, Wendy; Mangsuli, Purnaprajna R.

A controller for controlling energy consumption in a home includes a constraints engine to define variables for multiple appliances in the home corresponding to various home modes and persona of an occupant of the home. A modeling engine models multiple paths of energy utilization of the multiple appliances to place the home into a desired state from a current context. An optimal scheduler receives the multiple paths of energy utilization and generates a schedule as a function of the multiple paths and a selected persona to place the home in a desired state.

30 CFR 7.98 - Technical requirements.

Code of Federal Regulations, 2014 CFR

2014-07-01

... the manufacturing process to not more than 250 microinches. (ii) A means shall be provided to ensure...) The minimum thread engagement of fastenings shall be equal to or greater than the nominal diameter of... flame-arresting path shall be finished during the manufacturing process to not more than 250 microinches...

30 CFR 7.98 - Technical requirements.

Code of Federal Regulations, 2013 CFR

2013-07-01

... the manufacturing process to not more than 250 microinches. (ii) A means shall be provided to ensure...) The minimum thread engagement of fastenings shall be equal to or greater than the nominal diameter of... flame-arresting path shall be finished during the manufacturing process to not more than 250 microinches...

30 CFR 7.98 - Technical requirements.

Code of Federal Regulations, 2012 CFR

2012-07-01

... the manufacturing process to not more than 250 microinches. (ii) A means shall be provided to ensure...) The minimum thread engagement of fastenings shall be equal to or greater than the nominal diameter of... flame-arresting path shall be finished during the manufacturing process to not more than 250 microinches...

Soft Paths: How To Enjoy the Wilderness without Harming It.

ERIC Educational Resources Information Center

Hampton, Bruce; Cole, David

This outdoor-education book describes methods of hiking and camping that minimize the human impact upon the natural environment. Each chapter offers the rationale behind recommended practices, based on the best scientific research on recreational impact. The first chapter, "The Case for Minimum Impact," describes increasing tourist use…

An Adaptive Clustering Approach Based on Minimum Travel Route Planning for Wireless Sensor Networks with a Mobile Sink.

PubMed

Tang, Jiqiang; Yang, Wu; Zhu, Lingyun; Wang, Dong; Feng, Xin

2017-04-26

In recent years, Wireless Sensor Networks with a Mobile Sink (WSN-MS) have been an active research topic due to the widespread use of mobile devices. However, how to get the balance between data delivery latency and energy consumption becomes a key issue of WSN-MS. In this paper, we study the clustering approach by jointly considering the Route planning for mobile sink and Clustering Problem (RCP) for static sensor nodes. We solve the RCP problem by using the minimum travel route clustering approach, which applies the minimum travel route of the mobile sink to guide the clustering process. We formulate the RCP problem as an Integer Non-Linear Programming (INLP) problem to shorten the travel route of the mobile sink under three constraints: the communication hops constraint, the travel route constraint and the loop avoidance constraint. We then propose an Imprecise Induction Algorithm (IIA) based on the property that the solution with a small hop count is more feasible than that with a large hop count. The IIA algorithm includes three processes: initializing travel route planning with a Traveling Salesman Problem (TSP) algorithm, transforming the cluster head to a cluster member and transforming the cluster member to a cluster head. Extensive experimental results show that the IIA algorithm could automatically adjust cluster heads according to the maximum hops parameter and plan a shorter travel route for the mobile sink. Compared with the Shortest Path Tree-based Data-Gathering Algorithm (SPT-DGA), the IIA algorithm has the characteristics of shorter route length, smaller cluster head count and faster convergence rate.

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.

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.

Using thermodynamics to assess biotic and abiotic impediments to root water uptake

NASA Astrophysics Data System (ADS)

Bechmann, Marcel; Hildebrandt, Anke; Kleidon, Axel

2016-04-01

Root water uptake has been the subject of extensive research, dealing with understanding the processes limiting transpiration and understanding strategies of plants to avoid water stress. Many of those studies use models of water flow from the soil through the plant into the atmosphere to learn about biotic and abiotic factors affecting plant water relations. One important question in this context is to identify those processes that are most limiting to water transport, and specifically whether these processes lie within the plant or the soil? Here, we propose to use a thermodynamic formulation of root water uptake to answer this question. The method allows us to separate the energy exported at the root collar into a sum of energy fluxes related to all processes along the flow path, notably including the effect of increasing water retention in drier soils. Evaluation of the several contributions allows us to identify and rank the processes by how much these impede water flow from the soil to the atmosphere. The application of this approach to a complex 3-dimensional root water uptake model reveals insights on the role of root versus soil resistances to limit water flow. We investigate the efficiency of root water uptake in an ensemble of root systems with varying root hydraulic properties. While root morphology is kept the same, root radial and axial resistances are artificially varied. Starting with entirely young systems (uptake roots, high radial, low axial conductance) we increasingly add older roots (transport roots, high axial, low radial conductance) to improve transport within root systems. This yields a range of root hydraulic architectures, where the extremes are limited either by radial uptake capacity or low capacity to transport water along the root system. We model root water uptake in this range of root systems with a 3-dimensional root water uptake model in two different soils, applying constant flux boundary conditions in a dry down experiment and evaluate energy fluxes afterwards. The results show that a minimum of energy is exported in mixed root systems, but a wide range of root systems act near the optimum. A great loss of efficiency only occurs in the extreme cases (only young or only old roots). In all systems near the optimum root water uptake is impeded equally by abiotic and biotic factors in moist conditions, whereas abiotic factors become the limiting factor in dry conditions. The abiotic factors depend on the soil type and are either due to the water retention function or water flow towards individual roots. Small changes in the distribution of root resistance shift the impediments from radial to axial flow path within the root, but without much affecting overall energy export. This suggests that abiotic factors are a dominant control for efficient root water uptake, while morphology only has a comparatively smaller effect, as long as the root system contains a minimum mixture of uptake and transport roots.

Power dissipation in the mixed metal-insulator state of self-heated VO2 single crystals and the effect of sliding domains

NASA Astrophysics Data System (ADS)

Fisher, B.; Patlagan, L.

2018-06-01

The mixed metal-insulator state in VO2 sets on within the current-controlled negative differential resistivity regime of I-V loops traced at ambient temperature. In this state, the stability of I(V) and/or spontaneous switching between initial and final steady states are governed by the load resistance RL in series with the sample. With increasing current (decreasing voltage), the power P = IV reaches a maximum (Pmax) and drops to a minimum (Pmin) along a path that depends on RL. For low enough RL, the ratio Pmax/Pmin may exceed by far the contrast in thermal emissivity from films of VO2 over the metal-insulator transition as reported in Kats et al. [Phys. Rev. X 3, 041004 (2013)]. The minimum is followed by a range of currents where the power increases with current. The return path overlaps the original path and continues towards backward switching. For a few samples, there is evidence from optical microscopy that the portion of the P(I) loop between Pmin and backward switching coincides with the range of currents where semiconducting domains slide within a metallic background. Damage induced in crystals by repeated I-V cycling suppresses domain sliding and flattens P(I) in the respective range of currents. This is consistent with the current dependent excess power dissipation being induced by the sliding domains.

A harmonic adiabatic approximation to calculate highly excited vibrational levels of ``floppy molecules''

NASA Astrophysics Data System (ADS)

Lauvergnat, David; Nauts, André; Justum, Yves; Chapuisat, Xavier

2001-04-01

The harmonic adiabatic approximation (HADA), an efficient and accurate quantum method to calculate highly excited vibrational levels of molecular systems, is presented. It is well-suited to applications to "floppy molecules" with a rather large number of atoms (N>3). A clever choice of internal coordinates naturally suggests their separation into active, slow, or large amplitude coordinates q', and inactive, fast, or small amplitude coordinates q″, which leads to an adiabatic (or Born-Oppenheimer-type) approximation (ADA), i.e., the total wave function is expressed as a product of active and inactive total wave functions. However, within the framework of the ADA, potential energy data concerning the inactive coordinates q″ are required. To reduce this need, a minimum energy domain (MED) is defined by minimizing the potential energy surface (PES) for each value of the active variables q', and a quadratic or harmonic expansion of the PES, based on the MED, is used (MED harmonic potential). In other words, the overall picture is that of a harmonic valley about the MED. In the case of only one active variable, we have a minimum energy path (MEP) and a MEP harmonic potential. The combination of the MED harmonic potential and the adiabatic approximation (harmonic adiabatic approximation: HADA) greatly reduces the size of the numerical computations, so that rather large molecules can be studied. In the present article however, the HADA is applied to our benchmark molecule HCN/CNH, to test the validity of the method. Thus, the HADA vibrational energy levels are compared and are in excellent agreement with the ADA calculations (adiabatic approximation with the full PES) of Light and Bačić [J. Chem. Phys. 87, 4008 (1987)]. Furthermore, the exact harmonic results (exact calculations without the adiabatic approximation but with the MEP harmonic potential) are compared to the exact calculations (without any sort of approximation). In addition, we compare the densities of the bending motion during the HCN/CNH isomerization, computed with the HADA and the exact wave function.

Theoretical investigation on the mechanism and dynamics of oxo exchange of neptunyl(VI) hydroxide in aqueous solution.

PubMed

Yang, Xia; Chai, Zhifang; Wang, Dongqi

2015-03-21

Four types of reaction mechanisms for the oxo ligand exchange of monomeric and dimeric neptunyl(VI) hydroxide in aqueous solution were explored computationally using density functional theory (DFT) and ab initio classical molecular dynamics. The obtained results were compared with previous studies on the oxo exchange of uranyl hydroxide, as well as with experiments. It is found that the stable T-shaped [NpO3(OH)3](3-) intermediate is a key species for oxo exchange in the proton transfer in mononuclear Path I and binuclear Path IV, similar to the case of uranyl(VI) hydroxide. Path I is thought to be the preferred oxo exchange mechanism for neptunyl(VI) hydroxide in our calculations, due to the lower activation energy (22.7 and 13.1 kcal mol(-1) for ΔG(‡) and ΔH(‡), respectively) of the overall reaction. Path II via a cis-neptunyl structure assisted by a water molecule might be a competitive channel against Path I with a mononuclear mechanism, owing to a rapid dynamical process occurring in Path II. In Path IV with the binuclear mechanism, oxo exchange is accomplished via the interaction between [NpO2(OH)4](2-) and T-shaped [NpO3(OH)3](3-) with a low activation energy for the rate-determining step, however, the overall energy required to fulfill the reaction is slightly higher than that in mononuclear Path I, suggesting a possible binuclear process in the higher energy region. The chemical bonding evolution along the reaction pathways was discussed by using topological methodologies of the electron localization function (ELF).

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

A secure cluster-based multipath routing protocol for WMSNs.

PubMed

Almalkawi, Islam T; Zapata, Manel Guerrero; Al-Karaki, Jamal N

2011-01-01

The new characteristics of Wireless Multimedia Sensor Network (WMSN) and its design issues brought by handling different traffic classes of multimedia content (video streams, audio, and still images) as well as scalar data over the network, make the proposed routing protocols for typical WSNs not directly applicable for WMSNs. Handling real-time multimedia data requires both energy efficiency and QoS assurance in order to ensure efficient utility of different capabilities of sensor resources and correct delivery of collected information. In this paper, we propose a Secure Cluster-based Multipath Routing protocol for WMSNs, SCMR, to satisfy the requirements of delivering different data types and support high data rate multimedia traffic. SCMR exploits the hierarchical structure of powerful cluster heads and the optimized multiple paths to support timeliness and reliable high data rate multimedia communication with minimum energy dissipation. Also, we present a light-weight distributed security mechanism of key management in order to secure the communication between sensor nodes and protect the network against different types of attacks. Performance evaluation from simulation results demonstrates a significant performance improvement comparing with existing protocols (which do not even provide any kind of security feature) in terms of average end-to-end delay, network throughput, packet delivery ratio, and energy consumption.

Internal proton transfer and H2 rotations in the H5(+) cluster: a marked influence on its thermal equilibrium state.

PubMed

de Tudela, Ricardo Pérez; Barragán, Patricia; Prosmiti, Rita; Villarreal, Pablo; Delgado-Barrio, Gerardo

2011-03-31

Classical and path integral Monte Carlo (CMC, PIMC) "on the fly" calculations are carried out to investigate anharmonic quantum effects on the thermal equilibrium structure of the H5(+) cluster. The idea to follow in our computations is based on using a combination of the above-mentioned nuclear classical and quantum statistical methods, and first-principles density functional (DFT) electronic structure calculations. The interaction energies are computed within the DFT framework using the B3(H) hybrid functional, specially designed for hydrogen-only systems. The global minimum of the potential is predicted to be a nonplanar configuration of C(2v) symmetry, while the next three low-lying stationary points on the surface correspond to extremely low-energy barriers for the internal proton transfer and to the rotation of the H2 molecules, around the C2 axis of H5(+), connecting the symmetric C(2v) minima in the planar and nonplanar orientations. On the basis of full-dimensional converged PIMC calculations, results on the quantum vibrational zero-point energy (ZPE) and state of H5(+) are reported at a low temperature of 10 K, and the influence of the above-mentioned topological features of the surface on its probability distributions is clearly demonstrated.

Following Easy Slope Paths on a Free Energy Landscape: The Case Study of the Trp-Cage Folding Mechanism

PubMed Central

Marinelli, Fabrizio

2013-01-01

In this work a new method for the automatic exploration and calculation of multidimensional free energy landscapes is proposed. Inspired by metadynamics, it uses several collective variables that are relevant for the investigated process and a bias potential that discourages the sampling of already visited configurations. The latter potential allows escaping a local free energy minimum following the direction of slow motions. This is different from metadynamics in which there is no specific direction of the biasing force and the computational effort increases significantly with the number of collective variables. The method is tested on the Ace-Ala3-Nme peptide, and then it is applied to investigate the Trp-cage folding mechanism. For this protein, within a few hundreds of nanoseconds, a broad range of conformations is explored, including nearly native ones, initiating the simulation from a completely unfolded conformation. Finally, several folding/unfolding trajectories give a systematic description of the Trp-cage folding pathways, leading to a unified view for the folding mechanisms of this protein. The proposed mechanism is consistent with NMR chemical shift data at increasing temperature and recent experimental observations pointing to a pivotal role of secondary structure elements in directing the folding process toward the native state. PMID:24010667

A Secure Cluster-Based Multipath Routing Protocol for WMSNs

PubMed Central

Almalkawi, Islam T.; Zapata, Manel Guerrero; Al-Karaki, Jamal N.

2011-01-01

The new characteristics of Wireless Multimedia Sensor Network (WMSN) and its design issues brought by handling different traffic classes of multimedia content (video streams, audio, and still images) as well as scalar data over the network, make the proposed routing protocols for typical WSNs not directly applicable for WMSNs. Handling real-time multimedia data requires both energy efficiency and QoS assurance in order to ensure efficient utility of different capabilities of sensor resources and correct delivery of collected information. In this paper, we propose a Secure Cluster-based Multipath Routing protocol for WMSNs, SCMR, to satisfy the requirements of delivering different data types and support high data rate multimedia traffic. SCMR exploits the hierarchical structure of powerful cluster heads and the optimized multiple paths to support timeliness and reliable high data rate multimedia communication with minimum energy dissipation. Also, we present a light-weight distributed security mechanism of key management in order to secure the communication between sensor nodes and protect the network against different types of attacks. Performance evaluation from simulation results demonstrates a significant performance improvement comparing with existing protocols (which do not even provide any kind of security feature) in terms of average end-to-end delay, network throughput, packet delivery ratio, and energy consumption. PMID:22163854

Simulation based optimized beam velocity in additive manufacturing

NASA Astrophysics Data System (ADS)

Vignat, Frédéric; Béraud, Nicolas; Villeneuve, François

2017-08-01

Manufacturing good parts with additive technologies rely on melt pool dimension and temperature and are controlled by manufacturing strategies often decided on machine side. Strategies are built on beam path and variable energy input. Beam path are often a mix of contour and hatching strategies filling the contours at each slice. Energy input depend on beam intensity and speed and is determined from simple thermal models to control melt pool dimensions and temperature and ensure porosity free material. These models take into account variation in thermal environment such as overhanging surfaces or back and forth hatching path. However not all the situations are correctly handled and precision is limited. This paper proposes new method to determine energy input from full built chamber 3D thermal simulation. Using the results of the simulation, energy is modified to keep melt pool temperature in a predetermined range. The paper present first an experimental method to determine the optimal range of temperature. In a second part the method to optimize the beam speed from the simulation results is presented. Finally, the optimized beam path is tested in the EBM machine and built part are compared with part built with ordinary beam path.

Entropy criteria applied to pattern selection in systems with free boundaries

NASA Astrophysics Data System (ADS)

Kirkaldy, J. S.

1985-10-01

The steady state differential or integral equations which describe patterned dissipative structures, typically to be identified with first order phase transformation morphologies like isothermal pearlites, are invariably degenerate in one or more order parameters (the lamellar spacing in the pearlite case). It is often observed that a different pattern is attained at the steady state for each initial condition (the hysteresis or metastable case). Alternatively, boundary perturbations and internal fluctuations during transition up to, or at the steady state, destroy the path coherence. In this case a statistical ensemble of imperfect patterns often emerges which represents a fluctuating but recognizably patterned and unique average steady state. It is cases like cellular, lamellar pearlite, involving an assembly of individual cell patterns which are regularly perturbed by local fluctuation and growth processes, which concern us here. Such weakly fluctuating nonlinear steady state ensembles can be arranged in a thought experiment so as to evolve as subsystems linking two very large mass-energy reservoirs in isolation. Operating on this discontinuous thermodynamic ideal, Onsager’s principle of maximum path probability for isolated systems, which we interpret as a minimal time correlation function connecting subsystem and baths, identifies the stable steady state at a parametric minimum or maximum (or both) in the dissipation rate. This nonlinear principle is independent of the Principle of Minimum Dissipation which is applicable in the linear regime of irreversible thermodynamics. The statistical argument is equivalent to the weak requirement that the isolated system entropy as a function of time be differentiable to the second order despite the macroscopic pattern fluctuations which occur in the subsystem. This differentiability condition is taken for granted in classical stability theory based on the 2nd Law. The optimal principle as applied to isothermal and forced velocity pearlites (in this case maximal) possesses a Le Chatelier (perturbation) Principle which can be formulated exactly via Langer’s conjecture that “each lamella must grow in a direction which is perpendicular to the solidification front”. This is the first example of such an equivalence to be experimentally and theoretically recognized in nonlinear irreversible thermodynamics. A further application to binary solidification cells is reviewed. In this case the optimum in the dissipation is a minimum and the closure between theory and experiment is excellent. Other applications in thermal-hydraulics, biology, and solid state physics are briefy described.

Parametric Investigation on the Use of Lateral and Logitudinal Rotor Trim Flapping for Tiltrotor Noise Reduction

NASA Technical Reports Server (NTRS)

Malpica, Carlos

2017-01-01

This paper presents an acoustics parametric study of the effect of varying lateral and longitudinal rotor trim flapping angles (tip-path-plane tilt) on noise radiated by an isolated 26-ft diameter proprotor, similar to that of the AW609 tiltrotor, in edgewise flight. Three tip-path-plane angle of attack operating conditions of -9, 0 and 6 deg, at 80 knots, were investigated. Results showed that: 1) minimum noise was attained for the tip-path-plane angle of attack value of -9 deg, and 2) changing the cyclic trim state (i.e., controls) altered the airloads and produced noticeable changes to the low-frequency (LF) and blade-vortex interaction (BVI) radiated-noise magnitude and directionality. In particular, by trimming the rotor to a positive (inboard) lateral flapping angle of 4 deg, further reductions up to 3 dB in the low-frequency noise sound pressure level were attained without significantly impacting the BVI noise for longitudinal tip-path-plane angles of -9 and 6 deg.

Addendum to "Free energies from integral equation theories: enforcing path independence".

PubMed

Kast, Stefan M

2006-01-01

The variational formalism developed for the analysis of the path dependence of free energies from integral equation theories [S. M. Kast, Phys. Rev. E 67, 041203 (2003)] is extended in order to allow for the three-dimensional treatment of arbitrarily shaped solutes.

Daytime midlatitude D region parameters at solar minimum from short-path VLF phase and amplitude

NASA Astrophysics Data System (ADS)

Thomson, Neil R.; Clilverd, Mark A.; Rodger, Craig J.

2011-03-01

Observed phases and amplitudes of VLF radio signals propagating on a short (˜360 km) path are used to find improved parameters for the lowest edge of the (D region of the) Earth's ionosphere at a geomagnetic latitude of ˜53.5° in midsummer near solar minimum. The phases, relative to GPS 1 s pulses, and the amplitudes were measured both near (˜110 km from) the transmitter, where the direct ground wave is very dominant, and at distances of ˜360 km near where the ionospherically reflected waves form a (modal) minimum with the (direct) ground wave. The signals came from the 24.0 kHz transmitter, NAA, on the coast of Maine near the U.S.-Canada border, propagating ˜360 km E-NE, mainly over the sea, to Saint John and Prince Edward Island. The bottom edge of the midday, midsummer, ionosphere at ˜53.5° geomagnetic latitude was thus found to be well modeled by H' = 71.8 ± 0.6 km and β = 0.335 ± 0.025 km-1 where H' and β are Wait's traditional height and sharpness parameters used by the U.S. Navy in their Earth-ionosphere VLF radio waveguide programs. The variation of β with latitude is also estimated with the aid of interpolation using measured galactic cosmic ray fluxes.

Diameter-Constrained Steiner Tree

NASA Astrophysics Data System (ADS)

Ding, Wei; Lin, Guohui; Xue, Guoliang

Given an edge-weighted undirected graph G = (V,E,c,w), where each edge e ∈ E has a cost c(e) and a weight w(e), a set S ⊆ V of terminals and a positive constant D 0, we seek a minimum cost Steiner tree where all terminals appear as leaves and its diameter is bounded by D 0. Note that the diameter of a tree represents the maximum weight of path connecting two different leaves in the tree. Such problem is called the minimum cost diameter-constrained Steiner tree problem. This problem is NP-hard even when the topology of Steiner tree is fixed. In present paper we focus on this restricted version and present a fully polynomial time approximation scheme (FPTAS) for computing a minimum cost diameter-constrained Steiner tree under a fixed topology.

Exploring 3D optimal channel networks by multiple organizing principles

NASA Astrophysics Data System (ADS)

Mason, Emanuele; Bizzi, Simone; Cominola, Andrea; Castelletti, Andrea; Paik, Kyungrock

2017-04-01

Catchment topography and flow networks are shaped by the interactions of water and sediment across various spatial and temporal scales. The complexity of these processes hinders the development of models able to assess the validity of general principles governing such phenomena. The theory of Optimal Channel Networks (OCNs) proved that it is possible to generate drainage networks statistically comparable to those observed in nature by minimizing the energy spent by the water flowing through them. So far, the OCN theory has been developed for planar 2D domains, assuming equal energy expenditure per unit area of channel and, correspondingly, a constant slope-discharge relationship. In this work, we apply the OCN theory to 3D problems by introducing a multi-principle minimization starting from an artificial digital elevation model of pyramidal shape. The OCN theory assumption of constant slope-area relationship is relaxed and embedded into a second-order principle. The modelled 3D channel networks achieve lower total energy expenditure corresponding to 2D sub-optimal OCNs bound to specific slope-area relationships. This is the first time we are able to explore accessible 3D OCNs starting from a general DEM. By contrasting the modelled 3D OCNs and natural river networks, we found statistical similarities of two indexes, namely the area exponent index and the profile concavity index. Among the wide range of alternative and sub-optimal river networks, a minimum degree of 3D network organization is found to guarantee the indexes values within the natural range. These networks simultaneously possess topological and topographic properties of real river networks. We found a pivotal functional link between slope-area relationship and accessible sub-optimal 2D river network paths, which suggests that geological and climate conditions producing slope-area relationships in natural basins co-determine the degree of optimality of accessible network paths.

Electronic structure and energetics of the tetragonal distortion for TiH2, ZrH2 and HfH2: a first principles study

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

Quijano, Ramiro; DeCoss, Romeo; Singh, David J

2009-01-01

The electronic structure and energetics of the tetragonal distortion for the fluorite-type dihydrides TiH{sub 2}, ZrH{sub 2}, and HfH{sub 2} are studied by means of highly accurate first-principles total-energy calculations. For HfH{sub 2}, in addition to the calculations using the scalar relativistic (SR) approximation, calculations including the spin-orbit coupling have also been performed. The results show that TiH{sub 2}, ZrH{sub 2}, and HfH{sub 2} in the cubic phase are unstable against tetragonal strain. For the three systems, the total energy shows two minima as a function of the c/a ratio with the lowest-energy minimum at c/a < 1 in agreementmore » with the experimental observations. The band structure of TiH{sub 2}, ZrH{sub 2}, and HfH{sub 2} (SR) around the Fermi level shows two common features along the two major symmetry directions of the Brillouin zone, {Lambda}?L and {Lambda}?K, a nearly flat doubly degenerate band, and a van Hove singularity, respectively. In cubic HfH{sub 2} the spin-orbit coupling lifts the degeneracy of the partially filled bands in the {Lambda}?L path, while the van Hove singularity in the {Lambda}?K path remains unchanged. The density of states of the three systems in the cubic phase shows a sharp peak at the Fermi level. We found that the tetragonal distortion produces a strong reduction in the density of states at the Fermi level resulting mainly from the splitting of the doubly-degenerate bands in the {Lambda}?L direction and the shift of the van Hove singularity to above the Fermi level. The validity of the Jahn-Teller model in explaining the tetragonal distortion in this group of dihydrides is discussed.« less

The Edge-Disjoint Path Problem on Random Graphs by Message-Passing.

PubMed

Altarelli, Fabrizio; Braunstein, Alfredo; Dall'Asta, Luca; De Bacco, Caterina; Franz, Silvio

2015-01-01

We present a message-passing algorithm to solve a series of edge-disjoint path problems on graphs based on the zero-temperature cavity equations. Edge-disjoint paths problems are important in the general context of routing, that can be defined by incorporating under a unique framework both traffic optimization and total path length minimization. The computation of the cavity equations can be performed efficiently by exploiting a mapping of a generalized edge-disjoint path problem on a star graph onto a weighted maximum matching problem. We perform extensive numerical simulations on random graphs of various types to test the performance both in terms of path length minimization and maximization of the number of accommodated paths. In addition, we test the performance on benchmark instances on various graphs by comparison with state-of-the-art algorithms and results found in the literature. Our message-passing algorithm always outperforms the others in terms of the number of accommodated paths when considering non trivial instances (otherwise it gives the same trivial results). Remarkably, the largest improvement in performance with respect to the other methods employed is found in the case of benchmarks with meshes, where the validity hypothesis behind message-passing is expected to worsen. In these cases, even though the exact message-passing equations do not converge, by introducing a reinforcement parameter to force convergence towards a sub optimal solution, we were able to always outperform the other algorithms with a peak of 27% performance improvement in terms of accommodated paths. On random graphs, we numerically observe two separated regimes: one in which all paths can be accommodated and one in which this is not possible. We also investigate the behavior of both the number of paths to be accommodated and their minimum total length.

The Edge-Disjoint Path Problem on Random Graphs by Message-Passing

PubMed Central

2015-01-01

We present a message-passing algorithm to solve a series of edge-disjoint path problems on graphs based on the zero-temperature cavity equations. Edge-disjoint paths problems are important in the general context of routing, that can be defined by incorporating under a unique framework both traffic optimization and total path length minimization. The computation of the cavity equations can be performed efficiently by exploiting a mapping of a generalized edge-disjoint path problem on a star graph onto a weighted maximum matching problem. We perform extensive numerical simulations on random graphs of various types to test the performance both in terms of path length minimization and maximization of the number of accommodated paths. In addition, we test the performance on benchmark instances on various graphs by comparison with state-of-the-art algorithms and results found in the literature. Our message-passing algorithm always outperforms the others in terms of the number of accommodated paths when considering non trivial instances (otherwise it gives the same trivial results). Remarkably, the largest improvement in performance with respect to the other methods employed is found in the case of benchmarks with meshes, where the validity hypothesis behind message-passing is expected to worsen. In these cases, even though the exact message-passing equations do not converge, by introducing a reinforcement parameter to force convergence towards a sub optimal solution, we were able to always outperform the other algorithms with a peak of 27% performance improvement in terms of accommodated paths. On random graphs, we numerically observe two separated regimes: one in which all paths can be accommodated and one in which this is not possible. We also investigate the behavior of both the number of paths to be accommodated and their minimum total length. PMID:26710102

Diffusion of Cd and Te adatoms on CdTe(111) surfaces: A computational study using density functional theory

NASA Astrophysics Data System (ADS)

Naderi, Ebadollah; Nanavati, Sachin; Majumder, Chiranjib; Ghaisas, S. V.

2015-01-01

CdTe is one of the most promising semiconductor for thin-film based solar cells. Here we report a computational study of Cd and Te adatom diffusion on the CdTe (111) A-type (Cd terminated) and B-type (Te terminated) surfaces and their migration paths. The atomic and electronic structure calculations are performed under the DFT formalism and climbing Nudge Elastic Band (cNEB) method has been applied to evaluate the potential barrier of the Te and Cd diffusion. In general the minimum energy site on the surface is labeled as Aa site. In case of Te and Cd on B-type surface, the sub-surface site (a site just below the top surface) is very close in energy to the A site. This is responsible for the subsurface accumulation of adatoms and therefore, expected to influence the defect formation during growth. The diffusion process of adatoms is considered from Aa (occupied) to Aa (empty) site at the nearest distance. We have explored three possible migration paths for the adatom diffusion. The adatom surface interaction is highly dependent on the type of the surface. Typically, Te interaction with both type (5.2 eV for A-type and 3.8 eV for B-type) is stronger than Cd interactions(2.4 eV for B-type and 0.39 eV for A-type). Cd interaction with the A-type surface is very weak. The distinct behavior of the A-type and B-type surfaces perceived in our study explain the need of maintaining the A-type surface during growth for smooth and stoichiometric growth.

Kinetics of the hydrogen atom abstraction reactions from 1-butanol by hydroxyl radical: theory matches experiment and more.

PubMed

Seal, Prasenjit; Oyedepo, Gbenga; Truhlar, Donald G

2013-01-17

In the present work, we study the H atom abstraction reactions by hydroxyl radical at all five sites of 1-butanol. Multistructural variational transition state theory (MS-VTST) was employed to estimate the five thermal rate constants. MS-VTST utilizes a multifaceted dividing surface that accounts for the multiple conformational structures of the transition state, and we also include all the structures of the reactant molecule. The vibrational frequencies and minimum energy paths (MEPs) were computed using the M08-HX/MG3S electronic structure method. The required potential energy surfaces were obtained implicitly by direct dynamics employing interpolated variational transition state theory with mapping (IVTST-M) using a variational reaction path algorithm. The M08-HX/MG3S electronic model chemistry was then used to calculate multistructural torsional anharmonicity factors to complete the MS-VTST rate constant calculations. The results indicate that torsional anharmonicity is very important at higher temperatures, and neglecting it would lead to errors of 26 and 32 at 1000 and 1500 K, respectively. Our results for the sums of the site-specific rate constants agree very well with the experimental values of Hanson and co-workers at 896-1269 K and with the experimental results of Campbell et al. at 292 K, but slightly less well with the experiments of Wallington et al., Nelson et al., and Yujing and Mellouki at 253-372 K; nevertheless, the calculated rates are within a factor of 1.61 of all experimental values at all temperatures. This gives us confidence in the site-specific values, which are currently inaccessible to experiment.

Path to Market for Compact Modular Fusion Power Cores

NASA Astrophysics Data System (ADS)

Woodruff, Simon; Baerny, Jennifer K.; Mattor, Nathan; Stoulil, Don; Miller, Ronald; Marston, Theodore

2012-08-01

The benefits of an energy source whose reactants are plentiful and whose products are benign is hard to measure, but at no time in history has this energy source been more needed. Nuclear fusion continues to promise to be this energy source. However, the path to market for fusion systems is still regularly a matter for long-term (20 + year) plans. This white paper is intended to stimulate discussion of faster commercialization paths, distilling guidance from investors, utilities, and the wider energy research community (including from ARPA-E). There is great interest in a small modular fusion system that can be developed quickly and inexpensively. A simple model shows how compact modular fusion can produce a low cost development path by optimizing traditional systems that burn deuterium and tritium, operating not only at high magnetic field strength, but also by omitting some components that allow for the core to become more compact and easier to maintain. The dominant hurdles to the development of low cost, practical fusion systems are discussed, primarily in terms of the constraints placed on the cost of development stages in the private sector. The main finding presented here is that the bridge from DOE Office of Science to the energy market can come at the Proof of Principle development stage, providing the concept is sufficiently compact and inexpensive that its development allows for a normal technology commercialization path.

Detailed study of the water trimer potential energy surface

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

Fowler, J.E.; Schaefer, H.F. III

The potential energy surface of the water trimer has been studied through the use of ab initio quantum mechanical methods. Five stationary points were located, including one minimum and two transition states. All geometries were optimized at levels up to the double-[Zeta] plus polarization plus diffuse (DZP + diff) single and double excitation coupled cluster (CCSD) level of theory. CCSD single energy points were obtained for the minimum, two transition states, and the water monomer using the triple-[Zeta] plus double polarization plus diffuse (TZ2P + diff) basis at the geometries predicted by the DZP + diff CCSD method. Reported aremore » the following: geometrical parameters, total and relative energies, harmonic vibrational frequencies and infrared intensities for the minimum, and zero point vibrational energies for the minimum, two transition states, and three separated water molecules. 27 refs., 5 figs., 10 tabs.« less

Architecture and design of optical path networks utilizing waveband virtual links

NASA Astrophysics Data System (ADS)

Ito, Yusaku; Mori, Yojiro; Hasegawa, Hiroshi; Sato, Ken-ichi

2016-02-01

We propose a novel optical network architecture that uses waveband virtual links, each of which can carry several optical paths, to directly bridge distant node pairs. Future photonic networks should not only transparently cover extended areas but also expand fiber capacity. However, the traversal of many ROADM nodes impairs the optical signal due to spectrum narrowing. To suppress the degradation, the bandwidth of guard bands needs to be increased, which degrades fiber frequency utilization. Waveband granular switching allows us to apply broader pass-band filtering at ROADMs and to insert sufficient guard bands between wavebands with minimum frequency utilization offset. The scheme resolves the severe spectrum narrowing effect. Moreover, the guard band between optical channels in a waveband can be minimized, which increases the number of paths that can be accommodated per fiber. In the network, wavelength path granular routing is done without utilizing waveband virtual links, and it still suffers from spectrum narrowing. A novel network design algorithm that can bound the spectrum narrowing effect by limiting the number of hops (traversed nodes that need wavelength path level routing) is proposed in this paper. This algorithm dynamically changes the waveband virtual link configuration according to the traffic distribution variation, where optical paths that need many node hops are effectively carried by virtual links. Numerical experiments demonstrate that the number of necessary fibers is reduced by 23% compared with conventional optical path networks.

36 CFR § 1192.23 - Mobility aid accessibility.

Code of Federal Regulations, 2013 CFR

2013-07-01

... at vehicle floor height with the inner barrier (if applicable) down or retracted, gaps between the.... Such space shall adjoin, and may overlap, an access path. Not more than 6 inches of the required clear floor space may be accommodated for footrests under another seat provided there is a minimum of 9 inches...

36 CFR 1192.23 - Mobility aid accessibility.

Code of Federal Regulations, 2014 CFR

2014-07-01

... at vehicle floor height with the inner barrier (if applicable) down or retracted, gaps between the.... Such space shall adjoin, and may overlap, an access path. Not more than 6 inches of the required clear floor space may be accommodated for footrests under another seat provided there is a minimum of 9 inches...

36 CFR 1192.23 - Mobility aid accessibility.

Code of Federal Regulations, 2012 CFR

2012-07-01

... at vehicle floor height with the inner barrier (if applicable) down or retracted, gaps between the.... Such space shall adjoin, and may overlap, an access path. Not more than 6 inches of the required clear floor space may be accommodated for footrests under another seat provided there is a minimum of 9 inches...

49 CFR 38.29 - Interior circulation, handrails and stanchions.

Code of Federal Regulations, 2010 CFR

2010-10-01

... location from the lift or ramp. (b) Handrails and stanchions shall be provided in the entrance to the... length with front-door lifts or ramps, vertical stanchions immediately behind the driver shall either... of 22 feet in length, the minimum interior height along the path from the lift to the securement...

49 CFR 38.29 - Interior circulation, handrails and stanchions.

Code of Federal Regulations, 2011 CFR

2011-10-01

... location from the lift or ramp. (b) Handrails and stanchions shall be provided in the entrance to the... length with front-door lifts or ramps, vertical stanchions immediately behind the driver shall either... of 22 feet in length, the minimum interior height along the path from the lift to the securement...

A path following algorithm for the graph matching problem.

PubMed

Zaslavskiy, Mikhail; Bach, Francis; Vert, Jean-Philippe

2009-12-01

We propose a convex-concave programming approach for the labeled weighted graph matching problem. The convex-concave programming formulation is obtained by rewriting the weighted graph matching problem as a least-square problem on the set of permutation matrices and relaxing it to two different optimization problems: a quadratic convex and a quadratic concave optimization problem on the set of doubly stochastic matrices. The concave relaxation has the same global minimum as the initial graph matching problem, but the search for its global minimum is also a hard combinatorial problem. We, therefore, construct an approximation of the concave problem solution by following a solution path of a convex-concave problem obtained by linear interpolation of the convex and concave formulations, starting from the convex relaxation. This method allows to easily integrate the information on graph label similarities into the optimization problem, and therefore, perform labeled weighted graph matching. The algorithm is compared with some of the best performing graph matching methods on four data sets: simulated graphs, QAPLib, retina vessel images, and handwritten Chinese characters. In all cases, the results are competitive with the state of the art.

Determination of the Residence Time of Food Particles During Aseptic Sterilization

NASA Technical Reports Server (NTRS)

Carl, J. R.; Arndt, G. D.; Nguyen, T. X.

1994-01-01

The paper describes a non-invasive method to measure the time an individual particle takes to move through a length of stainless steel pipe. The food product is in two phase flow (liquids and solids) and passes through a pipe with pressures of approximately 60 psig and temperatures of 270-285 F. The proposed problem solution is based on the detection of transitory amplitude and/or phase changes in a microwave transmission path caused by the passage of the particles of interest. The particles are enhanced in some way, as will be discussed later, such that they will provide transitory changes that are distinctive enough not to be mistaken for normal variations in the received signal (caused by the non-homogeneous nature of the medium). Two detectors (transmission paths across the pipe) will be required and place at a known separation. A minimum transit time calculation is made from which the maximum velocity can be determined. This provides the minimum residence time. Also average velocity and statistical variations can be computed so that the amount of 'over-cooking' can be determined.

Free energy landscape from path-sampling: application to the structural transition in LJ38

NASA Astrophysics Data System (ADS)

Adjanor, G.; Athènes, M.; Calvo, F.

2006-09-01

We introduce a path-sampling scheme that allows equilibrium state-ensemble averages to be computed by means of a biased distribution of non-equilibrium paths. This non-equilibrium method is applied to the case of the 38-atom Lennard-Jones atomic cluster, which has a double-funnel energy landscape. We calculate the free energy profile along the Q4 bond orientational order parameter. At high or moderate temperature the results obtained using the non-equilibrium approach are consistent with those obtained using conventional equilibrium methods, including parallel tempering and Wang-Landau Monte Carlo simulations. At lower temperatures, the non-equilibrium approach becomes more efficient in exploring the relevant inherent structures. In particular, the free energy agrees with the predictions of the harmonic superposition approximation.

Efficient sampling of parsimonious inversion histories with application to genome rearrangement in Yersinia.

PubMed

Miklós, István; Darling, Aaron E

2009-06-22

Inversions are among the most common mutations acting on the order and orientation of genes in a genome, and polynomial-time algorithms exist to obtain a minimal length series of inversions that transform one genome arrangement to another. However, the minimum length series of inversions (the optimal sorting path) is often not unique as many such optimal sorting paths exist. If we assume that all optimal sorting paths are equally likely, then statistical inference on genome arrangement history must account for all such sorting paths and not just a single estimate. No deterministic polynomial algorithm is known to count the number of optimal sorting paths nor sample from the uniform distribution of optimal sorting paths. Here, we propose a stochastic method that uniformly samples the set of all optimal sorting paths. Our method uses a novel formulation of parallel Markov chain Monte Carlo. In practice, our method can quickly estimate the total number of optimal sorting paths. We introduce a variant of our approach in which short inversions are modeled to be more likely, and we show how the method can be used to estimate the distribution of inversion lengths and breakpoint usage in pathogenic Yersinia pestis. The proposed method has been implemented in a program called "MC4Inversion." We draw comparison of MC4Inversion to the sampler implemented in BADGER and a previously described importance sampling (IS) technique. We find that on high-divergence data sets, MC4Inversion finds more optimal sorting paths per second than BADGER and the IS technique and simultaneously avoids bias inherent in the IS technique.

Competitive exclusion: an ecological model demonstrates how research metrics can drive women out of science

NASA Astrophysics Data System (ADS)

O'Brien, K.; Hapgood, K.

2012-12-01

While universities are often perceived within the wider population as a flexible family-friendly work environment, continuous full-time employment remains the norm in tenure track roles. This traditional career path is strongly re-inforced by research metrics, which typically measure accumulated historical performance. There is a strong feedback between historical and future research output, and there is a minimum threshold of research output below which it becomes very difficult to attract funding, high quality students and collaborators. The competing timescales of female fertility and establishment of a research career mean that many women do not exceed this threshold before having children. Using a mathematical model taken from an ecological analogy, we demonstrate how these mechanisms create substantial barriers to pursuing a research career while working part-time or returning from extended parental leave. The model highlights a conundrum for research managers: metrics can promote research productivity and excellence within an organisation, but can classify highly capable scientists as poor performers simply because they have not followed the traditional career path of continuous full-time employment. Based on this analysis, we make concrete recommendations for researchers and managers seeking to retain the skills and training invested in female scientists. We also provide survival tactics for women and men who wish to pursue a career in science while also spending substantial time and energy raising their family.

Convective heater

DOEpatents

Thorogood, Robert M.

1986-01-01

A convective heater for heating fluids such as a coal slurry is constructed of a tube circuit arrangement which obtains an optimum temperature distribution to give a relatively constant slurry film temperature. The heater is constructed to divide the heating gas flow into two equal paths and the tube circuit for the slurry is arranged to provide a mixed flow configuration whereby the slurry passes through the two heating gas paths in successive co-current, counter-current and co-current flow relative to the heating gas flow. This arrangement permits the utilization of minimum surface area for a given maximum film temperature of the slurry consistent with the prevention of coke formation.

Convective heater

DOEpatents

Thorogood, Robert M.

1983-01-01

A convective heater for heating fluids such as a coal slurry is constructed of a tube circuit arrangement which obtains an optimum temperature distribution to give a relatively constant slurry film temperature. The heater is constructed to divide the heating gas flow into two equal paths and the tube circuit for the slurry is arranged to provide a mixed flow configuration whereby the slurry passes through the two heating gas paths in successive co-current, counter-current and co-current flow relative to the heating gas flow. This arrangement permits the utilization of minimum surface area for a given maximum film temperature of the slurry consistent with the prevention of coke formation.

Convective heater

DOEpatents

Thorogood, R.M.

1983-12-27

A convective heater for heating fluids such as a coal slurry is constructed of a tube circuit arrangement which obtains an optimum temperature distribution to give a relatively constant slurry film temperature. The heater is constructed to divide the heating gas flow into two equal paths and the tube circuit for the slurry is arranged to provide a mixed flow configuration whereby the slurry passes through the two heating gas paths in successive co-current, counter-current and co-current flow relative to the heating gas flow. This arrangement permits the utilization of minimum surface area for a given maximum film temperature of the slurry consistent with the prevention of coke formation. 14 figs.

Laser Communications Relay Demonstration (LCRD) Update and the Path Towards Optical Relay Operations

NASA Technical Reports Server (NTRS)

Israel, David J.; Edwards, Bernard L.; Staren, John W.

2017-01-01

This paper provides a concept for an evolution of NASA's optical communications near Earth relay architecture. NASA's Laser Communications Relay Demonstration (LCRD), a joint project between NASA's Goddard Space Flight Center (GSFC), the Jet Propulsion Laboratory - California Institute of Technology (JPL), and the Massachusetts Institute of Technology Lincoln Laboratory (MIT LL). LCRD will provide a minimum of two years of high data rate optical communications service experiments in geosynchronous orbit (GEO), following launch in 2019. This paper will provide an update of the LCRD mission status and planned capabilities and experiments, followed by a discussion of the path from LCRD to operational network capabilities.

Tectonic tests of proposed polar wander paths for Mars and the moon

NASA Technical Reports Server (NTRS)

Grimm, R. E.; Solomon, S. C.

1986-01-01

A comparison of the lithospheric stress field predicted for rapid global reorientations against observed tectonic features is used to test the polar wander paths proposed for Mars by Schultz and Lutz-Garihan (1981). A calculation of the reorientation stresses leads to the suggestion that the formation of normal faults or graben in broad regions around the former rotation poles should be the minimum tectonic signature of a reorientation that generates lithospheric stresses in excess of the extensional strength of near-surface material. It is concluded that polar wander of the magnitude and timing envisioned by Schultz and Lutz-Garihan did not occur.

Laser Communications Relay Demonstration (LCRD) Update and the Path Towards Optical Relay Operations

NASA Technical Reports Server (NTRS)

Israel, David J.; Edwards, Bernard L.; Staren, John W.

2017-01-01

This Presentation provides a concept for an evolution of NASAs optical communications near Earth relay architecture. NASA's Laser Communications Relay Demonstration (LCRD), a joint project between NASAs Goddard Space Flight Center (GSFC), the Jet Propulsion Laboratory - California Institute of Technology (JPL), and the Massachusetts Institute of Technology Lincoln Laboratory (MIT LL). LCRD will provide a minimum of two years of high data rate optical communications service experiments in geosynchronous orbit (GEO), following launch in 2019. This paper will provide an update of the LCRD mission status and planned capabilities and experiments, followed by a discussion of the path from LCRD to operational network capabilities.

Analysis of the impact path on factors of China's energy-related CO2 emissions: a path analysis with latent variables.

PubMed

Chen, Wenhui; Lei, Yalin

2017-02-01

Identifying the impact path on factors of CO 2 emissions is crucial for the government to take effective measures to reduce carbon emissions. The most existing research focuses on the total influence of factors on CO 2 emissions without differentiating between the direct and indirect influence. Moreover, scholars have addressed the relationships among energy consumption, economic growth, and CO 2 emissions rather than estimating all the causal relationships simultaneously. To fill this research gaps and explore overall driving factors' influence mechanism on CO 2 emissions, this paper utilizes a path analysis model with latent variables (PA-LV) to estimate the direct and indirect effect of factors on China's energy-related carbon emissions and to investigate the causal relationships among variables. Three key findings emanate from the analysis: (1) The change in the economic growth pattern inhibits the growth rate of CO 2 emissions by reducing the energy intensity; (2) adjustment of industrial structure contributes to energy conservation and CO 2 emission reduction by raising the proportion of the tertiary industry; and (3) the growth of CO 2 emissions impacts energy consumption and energy intensity negatively, which results in a negative impact indirectly on itself. To further control CO 2 emissions, the Chinese government should (1) adjust the industrial structure and actively develop its tertiary industry to improve energy efficiency and develop low-carbon economy, (2) optimize population shifts to avoid excessive population growth and reduce energy consumption, and (3) promote urbanization steadily to avoid high energy consumption and low energy efficiency.

TH-CD-206-07: Determination of Patient-Specific Myocardial Mass at Risk Using Computed Tomography Angiography

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

Hubbard, L; Ziemer, B; Malkasian, S

Purpose: To evaluate the accuracy of a patient-specific coronary perfusion territory assignment algorithm that uses CT angiography (CTA) and a minimum-cost-path approach to assign coronary perfusion territories on a voxel-by-voxel basis for determination of myocardial mass at risk. Methods: Intravenous (IV) contrast (370 mg/mL iodine, 25 mL, 7 mL/s) was injected centrally into five swine (35–45 kg) and CTA was performed using a 320-slice CT scanner at 100 kVp and 200 mA. Additionally, a 4F catheter was advanced into the left anterior descending (LAD), left circumflex (LCX), and right coronary artery (RCA) and contrast (30 mg/mL iodine, 10 mL, 1.5more » mL/s) was directly injected into each coronary artery for isolation of reference coronary perfusion territories. Semiautomatic myocardial segmentation of the CTA data was then performed and the centerlines of the LAD, LCX, and RCA were digitally extracted through image processing. Individual coronary perfusion territories were then assigned using a minimum-cost-path approach, and were quantitatively compared to the reference coronary perfusion territories. Results: The results of the coronary perfusion territory assignment algorithm were in good agreement with the reference coronary perfusion territories. The average volumetric assignment error from mitral orifice to apex was 5.5 ± 1.1%, corresponding to 2.1 ± 0.7 grams of myocardial mass misassigned for each coronary perfusion territory. Conclusion: The results indicate that accurate coronary perfusion territory assignment is possible on a voxel-by-voxel basis using CTA data and an assignment algorithm based on a minimum-cost-path approach. Thus, the technique can potentially be used to accurately determine patient-specific myocardial mass at risk distal to a coronary stenosis, improving coronary lesion assessment and treatment. Conflict of Interest (only if applicable): Grant funding from Toshiba America Medical Systems.« less

Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory.

PubMed

Gao, J

2016-01-01

Path-integral free energy perturbation (PI-FEP) theory is presented to directly determine the ratio of quantum mechanical partition functions of different isotopologs in a single simulation. Furthermore, a double averaging strategy is used to carry out the practical simulation, separating the quantum mechanical path integral exactly into two separate calculations, one corresponding to a classical molecular dynamics simulation of the centroid coordinates, and another involving free-particle path-integral sampling over the classical, centroid positions. An integrated centroid path-integral free energy perturbation and umbrella sampling (PI-FEP/UM, or simply, PI-FEP) method along with bisection sampling was summarized, which provides an accurate and fast convergent method for computing kinetic isotope effects for chemical reactions in solution and in enzymes. The PI-FEP method is illustrated by a number of applications, to highlight the computational precision and accuracy, the rule of geometrical mean in kinetic isotope effects, enhanced nuclear quantum effects in enzyme catalysis, and protein dynamics on temperature dependence of kinetic isotope effects. © 2016 Elsevier Inc. All rights reserved.

Integrated optimization of unmanned aerial vehicle task allocation and path planning under steady wind.

PubMed

Luo, He; Liang, Zhengzheng; Zhu, Moning; Hu, Xiaoxuan; Wang, Guoqiang

2018-01-01

Wind has a significant effect on the control of fixed-wing unmanned aerial vehicles (UAVs), resulting in changes in their ground speed and direction, which has an important influence on the results of integrated optimization of UAV task allocation and path planning. The objective of this integrated optimization problem changes from minimizing flight distance to minimizing flight time. In this study, the Euclidean distance between any two targets is expanded to the Dubins path length, considering the minimum turning radius of fixed-wing UAVs. According to the vector relationship between wind speed, UAV airspeed, and UAV ground speed, a method is proposed to calculate the flight time of UAV between targets. On this basis, a variable-speed Dubins path vehicle routing problem (VS-DP-VRP) model is established with the purpose of minimizing the time required for UAVs to visit all the targets and return to the starting point. By designing a crossover operator and mutation operator, the genetic algorithm is used to solve the model, the results of which show that an effective UAV task allocation and path planning solution under steady wind can be provided.

Integrated optimization of unmanned aerial vehicle task allocation and path planning under steady wind

PubMed Central

Liang, Zhengzheng; Zhu, Moning; Hu, Xiaoxuan; Wang, Guoqiang

2018-01-01

Wind has a significant effect on the control of fixed-wing unmanned aerial vehicles (UAVs), resulting in changes in their ground speed and direction, which has an important influence on the results of integrated optimization of UAV task allocation and path planning. The objective of this integrated optimization problem changes from minimizing flight distance to minimizing flight time. In this study, the Euclidean distance between any two targets is expanded to the Dubins path length, considering the minimum turning radius of fixed-wing UAVs. According to the vector relationship between wind speed, UAV airspeed, and UAV ground speed, a method is proposed to calculate the flight time of UAV between targets. On this basis, a variable-speed Dubins path vehicle routing problem (VS-DP-VRP) model is established with the purpose of minimizing the time required for UAVs to visit all the targets and return to the starting point. By designing a crossover operator and mutation operator, the genetic algorithm is used to solve the model, the results of which show that an effective UAV task allocation and path planning solution under steady wind can be provided. PMID:29561888

Investigation of progressive failure robustness and alternate load paths for damage tolerant structures

NASA Astrophysics Data System (ADS)

Marhadi, Kun Saptohartyadi

Structural optimization for damage tolerance under various unforeseen damage scenarios is computationally challenging. It couples non-linear progressive failure analysis with sampling-based stochastic analysis of random damage. The goal of this research was to understand the relationship between alternate load paths available in a structure and its damage tolerance, and to use this information to develop computationally efficient methods for designing damage tolerant structures. Progressive failure of a redundant truss structure subjected to small random variability was investigated to identify features that correlate with robustness and predictability of the structure's progressive failure. The identified features were used to develop numerical surrogate measures that permit computationally efficient deterministic optimization to achieve robustness and predictability of progressive failure. Analysis of damage tolerance on designs with robust progressive failure indicated that robustness and predictability of progressive failure do not guarantee damage tolerance. Damage tolerance requires a structure to redistribute its load to alternate load paths. In order to investigate the load distribution characteristics that lead to damage tolerance in structures, designs with varying degrees of damage tolerance were generated using brute force stochastic optimization. A method based on principal component analysis was used to describe load distributions (alternate load paths) in the structures. Results indicate that a structure that can develop alternate paths is not necessarily damage tolerant. The alternate load paths must have a required minimum load capability. Robustness analysis of damage tolerant optimum designs indicates that designs are tailored to specified damage. A design Optimized under one damage specification can be sensitive to other damages not considered. Effectiveness of existing load path definitions and characterizations were investigated for continuum structures. A load path definition using a relative compliance change measure (U* field) was demonstrated to be the most useful measure of load path. This measure provides quantitative information on load path trajectories and qualitative information on the effectiveness of the load path. The use of the U* description of load paths in optimizing structures for effective load paths was investigated.

Theoretical analysis for scaling law of thermal blooming based on optical phase deference

NASA Astrophysics Data System (ADS)

Sun, Yunqiang; Huang, Zhilong; Ren, Zebin; Chen, Zhiqiang; Guo, Longde; Xi, Fengjie

2016-10-01

In order to explore the laser propagation influence of thermal blooming effect of pipe flow and to analysis the influencing factors, scaling law theoretical analysis of the thermal blooming effects in pipe flow are carry out in detail based on the optical path difference caused by thermal blooming effects in pipe flow. Firstly, by solving the energy coupling equation of laser beam propagation, the temperature of the flow is obtained, and then the optical path difference caused by the thermal blooming is deduced. Through the analysis of the influence of pipe size, flow field and laser parameters on the optical path difference, energy scaling parameters Ne=nTαLPR2/(ρɛCpπR02) and geometric scaling parameters Nc=νR2/(ɛL) of thermal blooming for the pipe flow are derived. Secondly, for the direct solution method, the energy coupled equations have analytic solutions only for the straight tube with Gauss beam. Considering the limitation of directly solving the coupled equations, the dimensionless analysis method is adopted, the analysis is also based on the change of optical path difference, same scaling parameters for the pipe flow thermal blooming are derived, which makes energy scaling parameters Ne and geometric scaling parameters Nc have good universality. The research results indicate that when the laser power and the laser beam diameter are changed, thermal blooming effects of the pipeline axial flow caused by optical path difference will not change, as long as you keep energy scaling parameters constant. When diameter or length of the pipe changes, just keep the geometric scaling parameters constant, the pipeline axial flow gas thermal blooming effects caused by optical path difference distribution will not change. That is to say, when the pipe size and laser parameters change, if keeping two scaling parameters with constant, the pipeline axial flow thermal blooming effects caused by the optical path difference will not change. Therefore, the energy scaling parameters and the geometric scaling parameters can really describe the gas thermal blooming effect in the axial pipe flow. These conclusions can give a good reference for the construction of the thermal blooming test system of laser system. Contrasted with the thermal blooming scaling parameters of the Bradley-Hermann distortion number ND and Fresnel number NF, which were derived based on the change of far field beam intensity distortion, the scaling parameters of pipe flow thermal blooming deduced from the optical path deference variation are very suitable for the optical system with short laser propagation distance, large Fresnel number and obviously changed optical path deference.

Virtual local target method for avoiding local minimum in potential field based robot navigation.

PubMed

Zou, Xi-Yong; Zhu, Jing

2003-01-01

A novel robot navigation algorithm with global path generation capability is presented. Local minimum is a most intractable but is an encountered frequently problem in potential field based robot navigation. Through appointing appropriately some virtual local targets on the journey, it can be solved effectively. The key concept employed in this algorithm are the rules that govern when and how to appoint these virtual local targets. When the robot finds itself in danger of local minimum, a virtual local target is appointed to replace the global goal temporarily according to the rules. After the virtual target is reached, the robot continues on its journey by heading towards the global goal. The algorithm prevents the robot from running into local minima anymore. Simulation results showed that it is very effective in complex obstacle environments.

Density functional calculations on the effect of sulfur substitution for 2'-hydroxypropyl-p-nitrophenyl phosphate: C-O vs. P-O bond cleavage.

PubMed

Xia, Futing; Zhu, Hua

2012-02-01

Density functional theory calculations have been used to investigate the intra-molecular attack of 2'-hydroxypropyl-p-nitrophenyl phosphate (HPpNP) and its analogous compound 2-thiouridyl-p-nitrophenyl phosphate (s-2'pNP). Bulk solvent effect has been tested at the geometry optimization level with the polarized continuum model. It is found that the P-path involving the intra-molecular attack at the phosphorus atom and C-path involving the attack at the beta carbon atom proceed through the S(N)2-type mechanism for HPpNP and s-2'pNP. The calculated results indicate that the P-path with the free energy barrier of about 11 kcal/mol is more accessible than the C-path for the intra-molecular attack of HPpNP, which favors the formation of the five-membered phosphate diester. While for s-2'pNP, the C-path with the free energy barrier of about 21 kcal/mol proceeds more favorably than the P-path. The calculated energy barriers of the favorable pathways for HPpNP and s-2'pNP are both in agreement with the experimental results. Crown Copyright © 2011. Published by Elsevier Inc. All rights reserved.

Energy-Aware Multipath Routing Scheme Based on Particle Swarm Optimization in Mobile Ad Hoc Networks

PubMed Central

Robinson, Y. Harold; Rajaram, M.

2015-01-01

Mobile ad hoc network (MANET) is a collection of autonomous mobile nodes forming an ad hoc network without fixed infrastructure. Dynamic topology property of MANET may degrade the performance of the network. However, multipath selection is a great challenging task to improve the network lifetime. We proposed an energy-aware multipath routing scheme based on particle swarm optimization (EMPSO) that uses continuous time recurrent neural network (CTRNN) to solve optimization problems. CTRNN finds the optimal loop-free paths to solve link disjoint paths in a MANET. The CTRNN is used as an optimum path selection technique that produces a set of optimal paths between source and destination. In CTRNN, particle swarm optimization (PSO) method is primly used for training the RNN. The proposed scheme uses the reliability measures such as transmission cost, energy factor, and the optimal traffic ratio between source and destination to increase routing performance. In this scheme, optimal loop-free paths can be found using PSO to seek better link quality nodes in route discovery phase. PSO optimizes a problem by iteratively trying to get a better solution with regard to a measure of quality. The proposed scheme discovers multiple loop-free paths by using PSO technique. PMID:26819966

Parental influences on children's self-regulation of energy intake: Insights from developmental literature on emotion regulation

USDA-ARS?s Scientific Manuscript database

This article examines the role of parents in the development of children's self-regulation of energy intake. Various paths of parental influence are offered based on the literature on parental influences on children's emotion self-regulation. The parental paths include modeling, responses to childre...

Free energy of conformational transition paths in biomolecules: The string method and its application to myosin VI

PubMed Central

Ovchinnikov, Victor; Karplus, Martin; Vanden-Eijnden, Eric

2011-01-01

A set of techniques developed under the umbrella of the string method is used in combination with all-atom molecular dynamics simulations to analyze the conformation change between the prepowerstroke (PPS) and rigor (R) structures of the converter domain of myosin VI. The challenges specific to the application of these techniques to such a large and complex biomolecule are addressed in detail. These challenges include (i) identifying a proper set of collective variables to apply the string method, (ii) finding a suitable initial string, (iii) obtaining converged profiles of the free energy along the transition path, (iv) validating and interpreting the free energy profiles, and (v) computing the mean first passage time of the transition. A detailed description of the PPS↔R transition in the converter domain of myosin VI is obtained, including the transition path, the free energy along the path, and the rates of interconversion. The methodology developed here is expected to be useful more generally in studies of conformational transitions in complex biomolecules. PMID:21361558

Potential Energy Surface-Based Automatic Deduction of Conformational Transition Networks and Its Application on Quantum Mechanical Landscapes of d-Glucose Conformers.

PubMed

Satoh, Hiroko; Oda, Tomohiro; Nakakoji, Kumiyo; Uno, Takeaki; Tanaka, Hiroaki; Iwata, Satoru; Ohno, Koichi

2016-11-08

This paper describes our approach that is built upon the potential energy surface (PES)-based conformational analysis. This approach automatically deduces a conformational transition network, called a conformational reaction route map (r-map), by using the Scaled Hypersphere Search of the Anharmonic Downward Distortion Following method (SHS-ADDF). The PES-based conformational search has been achieved by using large ADDF, which makes it possible to trace only low transition state (TS) barriers while restraining bond lengths and structures with high free energy. It automatically performs sampling the minima and TS structures by simply taking into account the mathematical feature of PES without requiring any a priori specification of variable internal coordinates. An obtained r-map is composed of equilibrium (EQ) conformers connected by reaction routes via TS conformers, where all of the reaction routes are already confirmed during the process of the deduction using the intrinsic reaction coordinate (IRC) method. The postcalculation analysis of the deduced r-map is interactively carried out using the RMapViewer software we have developed. This paper presents computational details of the PES-based conformational analysis and its application to d-glucose. The calculations have been performed for an isolated glucose molecule in the gas phase at the RHF/6-31G level. The obtained conformational r-map for α-d-glucose is composed of 201 EQ and 435 TS conformers and that for β-d-glucose is composed of 202 EQ and 371 TS conformers. For the postcalculation analysis of the conformational r-maps by using the RMapViewer software program we have found multiple minimum energy paths (MEPs) between global minima of 1 C 4 and 4 C 1 chair conformations. The analysis using RMapViewer allows us to confirm the thermodynamic and kinetic predominance of 4 C 1 conformations; that is, the potential energy of the global minimum of 4 C 1 is lower than that of 1 C 4 (thermodynamic predominance) and that the highest energy of those of all the TS structures along a route from 4 C 1 to 1 C 4 is lower than that of 1 C 4 to 4 C 1 (kinetic predominance).

A comparative study of inelastic scattering models at energy levels ranging from 0.5 keV to 10 keV

NASA Astrophysics Data System (ADS)

Hu, Chia-Yu; Lin, Chun-Hung

2017-03-01

Six models, including a single-scattering model, four hybrid models, and one dielectric function model, were evaluated using Monte Carlo simulations for aluminum and copper at incident beam energies ranging from 0.5 keV to 10 keV. The inelastic mean free path, mean energy loss per unit path length, and backscattering coefficients obtained by these models are compared and discussed to understand the merits of the various models. ANOVA (analysis of variance) statistical models were used to quantify the effects of inelastic cross section and energy loss models on the basis of the simulated results deviation from the experimental data for the inelastic mean free path, the mean energy loss per unit path length, and the backscattering coefficient, as well as their correlations. This work in this study is believed to be the first application of ANOVA models towards evaluating inelastic electron beam scattering models. This approach is an improvement over the traditional approach which involves only visual estimation of the difference between the experimental data and simulated results. The data suggests that the optimization of the effective electron number per atom, binding energy, and cut-off energy of an inelastic model for different materials at different beam energies is more important than the selection of inelastic models for Monte Carlo electron scattering simulation. During the simulations, parameters in the equations should be tuned according to different materials for different beam energies rather than merely employing default parameters for an arbitrary material. Energy loss models and cross-section formulas are not the main factors influencing energy loss. Comparison of the deviation of the simulated results from the experimental data shows a significant correlation (p < 0.05) between the backscattering coefficient and energy loss per unit path length. The inclusion of backscattering electrons generated by both primary and secondary electrons for backscattering coefficient simulation is recommended for elements with high atomic numbers. In hybrid models, introducing the inner shell ionization model improves the accuracy of simulated results.

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.

Chasing the shadows, a trip to spice island

NASA Astrophysics Data System (ADS)

Yamani, A.; Soegijoko, W.; Baskoro, A. A.; Satyaningsih, R.; Simatupang, F. M.; Maulana, F.; Suherli, J.; Syamara, R.; Canas, L.; Stevenson, T.; Oktariani, F.; Santosa, I.; Ariadi, F.; Carvalho, N.; Soegijoko, K.

2016-11-01

The 2016 Total Solar Eclipse provided us an opportunity to introduce astronomy to a much wider audience. The path of totality crossed the Indonesia from Sumatra to the Maluku Islands and ended its journey in the Pacific Ocean. Its path crossed over 4 major islands, 12 provinces and many cities. Most of the cities have minimum exposure to astronomy. langitselatan travelled to observe the eclipse and to do astronomy outreach at the eastern most island under the eclipse path. We chose Maba, a small village in East Halmahera, North Maluku as our site to observe the eclipse as well as conduct a workshop for teachers and students. The aim of the workshop is to introduce astronomy taking advantage of the eclipse as well as raise awareness and curiosity among students. In this paper, we will share a short report regarding the whole trip and event in Maba.

Truncation Depth Rule-of-Thumb for Convolutional Codes

NASA Technical Reports Server (NTRS)

Moision, Bruce

2009-01-01

In this innovation, it is shown that a commonly used rule of thumb (that the truncation depth of a convolutional code should be five times the memory length, m, of the code) is accurate only for rate 1/2 codes. In fact, the truncation depth should be 2.5 m/(1 - r), where r is the code rate. The accuracy of this new rule is demonstrated by tabulating the distance properties of a large set of known codes. This new rule was derived by bounding the losses due to truncation as a function of the code rate. With regard to particular codes, a good indicator of the required truncation depth is the path length at which all paths that diverge from a particular path have accumulated the minimum distance of the code. It is shown that the new rule of thumb provides an accurate prediction of this depth for codes of varying rates.

Compact atom interferometer using single laser

NASA Astrophysics Data System (ADS)

Chiow, Sheng-wey; Yu, Nan

2018-06-01

A typical atom interferometer requires vastly different laser frequencies at different stages of operation, e.g., near resonant light for laser cooling and far detuned light for atom optics, such that multiple lasers are typically employed. The number of laser units constrains the achievable minimum size and power in practical devices for resource critical environments such as space. We demonstrate a compact atom interferometer accelerometer operated by a single diode laser. This is achieved by dynamically changing the laser output frequency in GHz range while maintaining spectroscopic reference to an atomic transition via a sideband generated by phase modulation. At the same time, a beam path sharing configuration is also demonstrated for a compact sensor head design, in which atom interferometer beams share the same path as that of the cooling beam. This beam path sharing also significantly simplifies three-axis atomic accelerometry in microgravity using single sensor head.

A Spatial Cognitive Map and a Human-Like Memory Model Dedicated to Pedestrian Navigation in Virtual Urban Environments

NASA Astrophysics Data System (ADS)

Thomas, Romain; Donikian, Stéphane

Many articles dealing with agent navigation in an urban environment involve the use of various heuristics. Among them, one is prevalent: the search of the shortest path between two points. This strategy impairs the realism of the resulting behaviour. Indeed, psychological studies state that such a navigation behaviour is conditioned by the knowledge the subject has of its environment. Furthermore, the path a city dweller can follow may be influenced by many factors like his daily habits, or the path simplicity in term of minimum of direction changes. It appeared interesting to us to investigate how to mimic human navigation behavior with an autonomous agent. The solution we propose relies on an architecture based on a generic model of informed environment, a spatial cognitive map model merged with a human-like memory model, representing the agent's temporal knowledge of the environment, it gained along its experiences of navigation.

Projectile motion in real-life situation: Kinematics of basketball shooting

NASA Astrophysics Data System (ADS)

Changjan, A.; Mueanploy, W.

2015-06-01

Basketball shooting is a basic practice for players. The path of the ball from the players to the hoop is projectile motion. For undergraduate introductory physics courses student must be taught about projectile motion. Basketball shooting can be used as a case study for learning projectile motion from real-life situation. In this research, we discuss the relationship between optimal angle, minimum initial velocity and the height of the ball before the player shoots the ball for basketball shooting problem analytically. We found that the value of optimal angle and minimum initial velocity decreases with increasing the height of the ball before the player shoots the ball.

Minimum-fuel, 3-dimensional flightpath guidance of transfer jets

NASA Technical Reports Server (NTRS)

Neuman, F.; Kreindler, E.

1984-01-01

Minimum fuel, three dimensional flightpaths for commercial jet aircraft are discussed. The theoretical development is divided into two sections. In both sections, the necessary conditions of optimal control, including singular arcs and state constraints, are used. One section treats the initial and final portions (below 10,000 ft) of long optimal flightpaths. Here all possible paths can be derived by generating fields of extremals. Another section treats the complete intermediate length, three dimensional terminal area flightpaths. Here only representative sample flightpaths can be computed. Sufficient detail is provided to give the student of optimal control a complex example of a useful application of optimal control theory.

An Adaptive Clustering Approach Based on Minimum Travel Route Planning for Wireless Sensor Networks with a Mobile Sink

PubMed Central

Tang, Jiqiang; Yang, Wu; Zhu, Lingyun; Wang, Dong; Feng, Xin

2017-01-01

In recent years, Wireless Sensor Networks with a Mobile Sink (WSN-MS) have been an active research topic due to the widespread use of mobile devices. However, how to get the balance between data delivery latency and energy consumption becomes a key issue of WSN-MS. In this paper, we study the clustering approach by jointly considering the Route planning for mobile sink and Clustering Problem (RCP) for static sensor nodes. We solve the RCP problem by using the minimum travel route clustering approach, which applies the minimum travel route of the mobile sink to guide the clustering process. We formulate the RCP problem as an Integer Non-Linear Programming (INLP) problem to shorten the travel route of the mobile sink under three constraints: the communication hops constraint, the travel route constraint and the loop avoidance constraint. We then propose an Imprecise Induction Algorithm (IIA) based on the property that the solution with a small hop count is more feasible than that with a large hop count. The IIA algorithm includes three processes: initializing travel route planning with a Traveling Salesman Problem (TSP) algorithm, transforming the cluster head to a cluster member and transforming the cluster member to a cluster head. Extensive experimental results show that the IIA algorithm could automatically adjust cluster heads according to the maximum hops parameter and plan a shorter travel route for the mobile sink. Compared with the Shortest Path Tree-based Data-Gathering Algorithm (SPT-DGA), the IIA algorithm has the characteristics of shorter route length, smaller cluster head count and faster convergence rate. PMID:28445434

New device architecture of a thermoelectric energy conversion for recovering low-quality heat

NASA Astrophysics Data System (ADS)

Kim, Hoon; Park, Sung-Geun; Jung, Buyoung; Hwang, Junphil; Kim, Woochul

2014-03-01

Low-quality heat is generally discarded for economic reasons; a low-cost energy conversion device considering price per watt, /W, is required to recover this waste heat. Thin-film based thermoelectric devices could be a superior alternative for this purpose, based on their low material consumption; however, power generated in conventional thermoelectric device architecture is negligible due to the small temperature drop across the thin film. To overcome this challenge, we propose new device architecture, and demonstrate approximately 60 Kelvin temperature differences using a thick polymer nanocomposite. The temperature differences were achieved by separating the thermal path from the electrical path; whereas in conventional device architecture, both electrical charges and thermal energy share same path. We also applied this device to harvest body heat and confirmed its usability as an energy conversion device for recovering low-quality heat.

36 CFR 1192.107 - Restrooms.

Code of Federal Regulations, 2012 CFR

2012-07-01

... shelves may overlap the clear floor space at a lower height provided they can be easily folded up or moved... of the toilet seat. Seats shall not be sprung to return to a lifted position. (3) A grab bar at least... mobility aids and shall be connected to such a space by an unobstructed path having a minimum width of 32...

36 CFR § 1192.107 - Restrooms.

Code of Federal Regulations, 2013 CFR

2013-07-01

... shelves may overlap the clear floor space at a lower height provided they can be easily folded up or moved... of the toilet seat. Seats shall not be sprung to return to a lifted position. (3) A grab bar at least... mobility aids and shall be connected to such a space by an unobstructed path having a minimum width of 32...

36 CFR 1192.123 - Restrooms.

Code of Federal Regulations, 2014 CFR

2014-07-01

... the water closet. Fold-down or retractable seats or shelves may overlap the clear floor space at a... closet shall be 17 inches to 19 inches measured to the top of the toilet seat. Seats shall not be sprung....125(d) and shall be connected to such a space by an unobstructed path having a minimum width of 32...

36 CFR 1192.107 - Restrooms.

Code of Federal Regulations, 2014 CFR

2014-07-01

... shelves may overlap the clear floor space at a lower height provided they can be easily folded up or moved... of the toilet seat. Seats shall not be sprung to return to a lifted position. (3) A grab bar at least... mobility aids and shall be connected to such a space by an unobstructed path having a minimum width of 32...

36 CFR 1192.123 - Restrooms.

Code of Federal Regulations, 2012 CFR

2012-07-01

... the water closet. Fold-down or retractable seats or shelves may overlap the clear floor space at a... closet shall be 17 inches to 19 inches measured to the top of the toilet seat. Seats shall not be sprung....125(d) and shall be connected to such a space by an unobstructed path having a minimum width of 32...

E-Learning Technologies: Employing Matlab Web Server to Facilitate the Education of Mathematical Programming

ERIC Educational Resources Information Center

Karagiannis, P.; Markelis, I.; Paparrizos, K.; Samaras, N.; Sifaleras, A.

2006-01-01

This paper presents new web-based educational software (webNetPro) for "Linear Network Programming." It includes many algorithms for "Network Optimization" problems, such as shortest path problems, minimum spanning tree problems, maximum flow problems and other search algorithms. Therefore, webNetPro can assist the teaching process of courses such…

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.

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.

Coarse Grained Modeling of Block Copolymer Lithography: The Effects of Pattern Design on the Thermodynamics and Kinetics of the Directed Self Assembly of Block Copolymers

NASA Astrophysics Data System (ADS)

Garner, Grant Parker

The directed self assembly of block copolymers is an exciting complimentary technique for the fabrication of nanoscale structures for lithographic applications. Typically a directed self assembly process is driven through substrates with chemical (chemoepitaxy) or topographical (graphoepitaxy) guiding features. These patterning strategies have led to the ability to assemble structures with a high degree of perfection over large areas. However, a guiding pattern has not been created which assembles the desired features with a defect density that is commensurate with industrial standards of 1 defect/100cm 2. This work focuses on using molecular simulations on the Theoretically Informed Coarse Grained model to provide design rules for substrate patterns which drive the assembly of desired, device-oriented morphologies. Prior to the work presented in Chapter 2, the TICG model has been used in conjunction with a chemical pattern that is approximated as a hard-impenetrable surface. As many experimental systems use polymer brushes to help guide the polymer melt deposited on the substrate, this work analyzes the consequences of such an assumption by comparing a model where the polymer brush is explicitly implemented to the hard-wall substrate used in the past. Then, a methodology which utilizes a evolutionary optimization method is used to map the parameters of the more detailed model to the hard-surface model. This provides a qualitative understanding of how to interpret the model parameters used in previous works in the context of real experimental pattern designs. Chapter 3 discuss the concept of competitive assemblies in regards to defining a thermodynamic processing window in design space for assembling lines-and-spaces. The most competitive assembly to the desired orientation of the lamella is defined as a rotation of assembled lamella to the underlying pattern. Thermodynamic integration is used to calculate the free-energy difference between these assemblies over chemical patterns with varied design parameters. Local maximums in the free-energy difference are observed over pattern designs that are in qualitatively agreement with the pattern designs which produce the most perfect assemblies in experiments. The analysis is extended to study how choice of chemistry impacts this thermodynamic selection for the desired morphology. Finally, Chapter 4 provides insight into the kinetics of patterned directed self-assembly by investigating cylinder forming block copolymers within cylindrical confinements. Through the use of the string method, the minimum free-energy path between a defective state and the desired assembled morphology is calculated and clear transition states are highlighted. The effects of key parameters of the confinement design on the calculated minimum free energy path are calculated to identify design rules which should lead to a better understanding of optimal connement design for eliminating defects. In addition, a specific modification to existing cylindrical confinements is discussed as a possibility for tackling the problem of placement accuracy for a cylinder that is assembled within the confinement.

On the use of Bayesian Monte-Carlo in evaluation of nuclear data

NASA Astrophysics Data System (ADS)

De Saint Jean, Cyrille; Archier, Pascal; Privas, Edwin; Noguere, Gilles

2017-09-01

As model parameters, necessary ingredients of theoretical models, are not always predicted by theory, a formal mathematical framework associated to the evaluation work is needed to obtain the best set of parameters (resonance parameters, optical models, fission barrier, average width, multigroup cross sections) with Bayesian statistical inference by comparing theory to experiment. The formal rule related to this methodology is to estimate the posterior density probability function of a set of parameters by solving an equation of the following type: pdf(posterior) ˜ pdf(prior) × a likelihood function. A fitting procedure can be seen as an estimation of the posterior density probability of a set of parameters (referred as x→?) knowing a prior information on these parameters and a likelihood which gives the probability density function of observing a data set knowing x→?. To solve this problem, two major paths could be taken: add approximations and hypothesis and obtain an equation to be solved numerically (minimum of a cost function or Generalized least Square method, referred as GLS) or use Monte-Carlo sampling of all prior distributions and estimate the final posterior distribution. Monte Carlo methods are natural solution for Bayesian inference problems. They avoid approximations (existing in traditional adjustment procedure based on chi-square minimization) and propose alternative in the choice of probability density distribution for priors and likelihoods. This paper will propose the use of what we are calling Bayesian Monte Carlo (referred as BMC in the rest of the manuscript) in the whole energy range from thermal, resonance and continuum range for all nuclear reaction models at these energies. Algorithms will be presented based on Monte-Carlo sampling and Markov chain. The objectives of BMC are to propose a reference calculation for validating the GLS calculations and approximations, to test probability density distributions effects and to provide the framework of finding global minimum if several local minimums exist. Application to resolved resonance, unresolved resonance and continuum evaluation as well as multigroup cross section data assimilation will be presented.

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

Microsolvated Model for the Kinetics and Thermodynamics of Glycosidic Bond Dissociative Cleavage of Nucleoside D4G.

PubMed

Jiang, Yang; Xue, Ying; Zeng, Yi

2018-02-15

Using the microsolvated model that involves explicit water molecules and implicit solvent in the optimization, two proposed dissociative hydrolysis mechanisms of 2',3'-didehydro-2',3'-dideoxyguanosine (d4G) have been first investigated by means of M06-2X(CPCM, water)/6-31++G(d,p) method. The glycosidic bond dissociation for the generation of the oxacarbenium ion intermediate is the rate-determining step (RDS). The subsequent nucleophilic water attack from different side of the oxacarbenium ion intermediate gives either the α-product [(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-ol] or β-product [(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-ol] and is thus referred to as α-path (inversion) and β-path (retention). Two to five explicit water molecules (n = 2-5) are considered in the microsolvated model, and n = 3 or 4 is the smallest model capable of minimizing the activation energy for α-path and β-path, respectively. Our theoretical results suggest that α-path (n = 3) is more kinetically favorable with lower free energy barrier (RDS) of 27.7 kcal mol -1 , in contrast to that of 30.7 kcal mol -1 for the β-path (n = 4). The kinetic preference of the α-path is rationalized by NBO analysis. Whereas thte β-path is more thermodynamically favorable over the α-path, where the formation of β-product and α-product are exergonic and endergonic, respectively, providing theoretical support for the experimental observation that the β-cleavage product was the major one after sufficient reaction time. Comparisons of d4G with analogous cyclo-d4G and dG from kinetic free energy barriers and thermodynamic heterolytic dissociation energies were also carried out. Our kinetic and thermodynamic results manifest that the order of glycosidic bond stability should be d4G < cyclo-d4G < dG, which agrees well with the reported experimental stability order of d4G compounds and analogues and gives further understanding on the influence of 6-cyclopropylamino and unsaturated ribose to the glycosidic bond instability of d4G.

A multipath routing protocol based on clustering and ant colony optimization for wireless sensor networks.

PubMed

Yang, Jing; Xu, Mai; Zhao, Wei; Xu, Baoguo

2010-01-01

For monitoring burst events in a kind of reactive wireless sensor networks (WSNs), a multipath routing protocol (MRP) based on dynamic clustering and ant colony optimization (ACO) is proposed. Such an approach can maximize the network lifetime and reduce the energy consumption. An important attribute of WSNs is their limited power supply, and therefore some metrics (such as energy consumption of communication among nodes, residual energy, path length) were considered as very important criteria while designing routing in the MRP. Firstly, a cluster head (CH) is selected among nodes located in the event area according to some parameters, such as residual energy. Secondly, an improved ACO algorithm is applied in the search for multiple paths between the CH and sink node. Finally, the CH dynamically chooses a route to transmit data with a probability that depends on many path metrics, such as energy consumption. The simulation results show that MRP can prolong the network lifetime, as well as balance of energy consumption among nodes and reduce the average energy consumption effectively.

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

Linear magnetic motor/generator. [to generate electric energy using magnetic flux for spacecraft power supply

NASA Technical Reports Server (NTRS)

Studer, P. A. (Inventor)

1982-01-01

A linear magnetic motor/generator is disclosed which uses magnetic flux to provide mechanical motion or electrical energy. The linear magnetic motor/generator includes an axially movable actuator mechanism. A permament magnet mechanism defines a first magnetic flux path which passes through a first end portion of the actuator mechanism. Another permament magnet mechanism defines a second magnetic flux path which passes through a second end portion of the actuator mechanism. A drive coil defines a third magnetic flux path passing through a third central portion of the actuator mechanism. A drive coil selectively adds magnetic flux to and subtracts magnetic flux from magnetic flux flowing in the first and second magnetic flux path.

Aircraft path planning for optimal imaging using dynamic cost functions

NASA Astrophysics Data System (ADS)

Christie, Gordon; Chaudhry, Haseeb; Kochersberger, Kevin

2015-05-01

Unmanned aircraft development has accelerated with recent technological improvements in sensing and communications, which has resulted in an "applications lag" for how these aircraft can best be utilized. The aircraft are becoming smaller, more maneuverable and have longer endurance to perform sensing and sampling missions, but operating them aggressively to exploit these capabilities has not been a primary focus in unmanned systems development. This paper addresses a means of aerial vehicle path planning to provide a realistic optimal path in acquiring imagery for structure from motion (SfM) reconstructions and performing radiation surveys. This method will allow SfM reconstructions to occur accurately and with minimal flight time so that the reconstructions can be executed efficiently. An assumption is made that we have 3D point cloud data available prior to the flight. A discrete set of scan lines are proposed for the given area that are scored based on visibility of the scene. Our approach finds a time-efficient path and calculates trajectories between scan lines and over obstacles encountered along those scan lines. Aircraft dynamics are incorporated into the path planning algorithm as dynamic cost functions to create optimal imaging paths in minimum time. Simulations of the path planning algorithm are shown for an urban environment. We also present our approach for image-based terrain mapping, which is able to efficiently perform a 3D reconstruction of a large area without the use of GPS data.

Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV)

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

Francés-Monerris, Antonio; Segarra-Martí, Javier; Merchán, Manuela

Low-energy (0-3 eV) ballistic electrons originated during the irradiation of biological material can interact with DNA/RNA nucleobases yielding transient-anion species which undergo decompositions. Since the discovery that these reactions can eventually lead to strand breaking of the DNA chains, great efforts have been dedicated to their study. The main fragmentation at the 0-3 eV energy range is the ejection of a hydrogen atom from the specific nitrogen positions. In the present study, the methodological approach introduced in a previous work on uracil [I. González-Ramírez et al., J. Chem. Theory Comput. 8, 2769-2776 (2012)] is employed to study the DNA canonicalmore » nucleobases fragmentations of N–H bonds induced by low-energy electrons. The approach is based on minimum energy path and linear interpolation of internal coordinates computations along the N–H dissociation channels carried out at the complete-active-space self-consistent field//complete-active-space second-order perturbation theory level. On the basis of the calculated theoretical quantities, new assignations for the adenine and cytosine anion yield curves are provided. In addition, the π{sub 1}{sup −} and π{sub 2}{sup −} states of the pyrimidine nucleobases are expected to produce the temporary anions at electron energies close to 1 and 2 eV, respectively. Finally, the present theoretical results do not allow to discard neither the dipole-bound nor the valence-bound mechanisms in the range of energies explored, suggesting that both possibilities may coexist in the experiments carried out with the isolated nucleobases.« less

Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV).

PubMed

Francés-Monerris, Antonio; Segarra-Martí, Javier; Merchán, Manuela; Roca-Sanjuán, Daniel

2015-12-07

Low-energy (0-3 eV) ballistic electrons originated during the irradiation of biological material can interact with DNA/RNA nucleobases yielding transient-anion species which undergo decompositions. Since the discovery that these reactions can eventually lead to strand breaking of the DNA chains, great efforts have been dedicated to their study. The main fragmentation at the 0-3 eV energy range is the ejection of a hydrogen atom from the specific nitrogen positions. In the present study, the methodological approach introduced in a previous work on uracil [I. González-Ramírez et al., J. Chem. Theory Comput. 8, 2769-2776 (2012)] is employed to study the DNA canonical nucleobases fragmentations of N-H bonds induced by low-energy electrons. The approach is based on minimum energy path and linear interpolation of internal coordinates computations along the N-H dissociation channels carried out at the complete-active-space self-consistent field//complete-active-space second-order perturbation theory level. On the basis of the calculated theoretical quantities, new assignations for the adenine and cytosine anion yield curves are provided. In addition, the π1 (-) and π2 (-) states of the pyrimidine nucleobases are expected to produce the temporary anions at electron energies close to 1 and 2 eV, respectively. Finally, the present theoretical results do not allow to discard neither the dipole-bound nor the valence-bound mechanisms in the range of energies explored, suggesting that both possibilities may coexist in the experiments carried out with the isolated nucleobases.

Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV)

NASA Astrophysics Data System (ADS)

Francés-Monerris, Antonio; Segarra-Martí, Javier; Merchán, Manuela; Roca-Sanjuán, Daniel

2015-12-01

Low-energy (0-3 eV) ballistic electrons originated during the irradiation of biological material can interact with DNA/RNA nucleobases yielding transient-anion species which undergo decompositions. Since the discovery that these reactions can eventually lead to strand breaking of the DNA chains, great efforts have been dedicated to their study. The main fragmentation at the 0-3 eV energy range is the ejection of a hydrogen atom from the specific nitrogen positions. In the present study, the methodological approach introduced in a previous work on uracil [I. González-Ramírez et al., J. Chem. Theory Comput. 8, 2769-2776 (2012)] is employed to study the DNA canonical nucleobases fragmentations of N-H bonds induced by low-energy electrons. The approach is based on minimum energy path and linear interpolation of internal coordinates computations along the N-H dissociation channels carried out at the complete-active-space self-consistent field//complete-active-space second-order perturbation theory level. On the basis of the calculated theoretical quantities, new assignations for the adenine and cytosine anion yield curves are provided. In addition, the π1- and π2- states of the pyrimidine nucleobases are expected to produce the temporary anions at electron energies close to 1 and 2 eV, respectively. Finally, the present theoretical results do not allow to discard neither the dipole-bound nor the valence-bound mechanisms in the range of energies explored, suggesting that both possibilities may coexist in the experiments carried out with the isolated nucleobases.

L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib† †Electronic supplementary information (ESI) available: pKa shift for Cys797; geometries of TSs identified with QM/MM calculations; analysis of the minimum free-energy path for Cys797 alkylation; analysis of MD replicas; convergence for US simulations; replica of simulation of Cys797 alkylation; conformational FESs obtained from each MD replica. See DOI: 10.1039/c7sc04761d

PubMed Central

Callegari, D.; Ranaghan, K. E.; Woods, C. J.; Minari, R.; Tiseo, M.; Mor, M.; Mulholland, A. J.

2018-01-01

Osimertinib is a third-generation inhibitor approved for the treatment of non-small cell lung cancer. It overcomes resistance to first-generation inhibitors by incorporating an acrylamide group which alkylates Cys797 of EGFR T790M. The mutation of a residue in the P-loop (L718Q) was shown to cause resistance to osimertinib, but the molecular mechanism of this process is unknown. Here, we investigated the inhibitory process for EGFR T790M (susceptible to osimertinib) and EGFR T790M/L718Q (resistant to osimertinib), by modelling the chemical step (i.e., alkylation of Cys797) using QM/MM simulations and the recognition step by MD simulations coupled with free-energy calculations. The calculations indicate that L718Q has a negligible impact on both the activation energy for Cys797 alkylation and the free-energy of binding for the formation of the non-covalent complex. The results show that Gln718 affects the conformational space of the EGFR–osimertinib complex, stabilizing a conformation of acrylamide which prevents reaction with Cys797. PMID:29732058

Efficient Sampling of Parsimonious Inversion Histories with Application to Genome Rearrangement in Yersinia

PubMed Central

Darling, Aaron E.

2009-01-01

Inversions are among the most common mutations acting on the order and orientation of genes in a genome, and polynomial-time algorithms exist to obtain a minimal length series of inversions that transform one genome arrangement to another. However, the minimum length series of inversions (the optimal sorting path) is often not unique as many such optimal sorting paths exist. If we assume that all optimal sorting paths are equally likely, then statistical inference on genome arrangement history must account for all such sorting paths and not just a single estimate. No deterministic polynomial algorithm is known to count the number of optimal sorting paths nor sample from the uniform distribution of optimal sorting paths. Here, we propose a stochastic method that uniformly samples the set of all optimal sorting paths. Our method uses a novel formulation of parallel Markov chain Monte Carlo. In practice, our method can quickly estimate the total number of optimal sorting paths. We introduce a variant of our approach in which short inversions are modeled to be more likely, and we show how the method can be used to estimate the distribution of inversion lengths and breakpoint usage in pathogenic Yersinia pestis. The proposed method has been implemented in a program called “MC4Inversion.” We draw comparison of MC4Inversion to the sampler implemented in BADGER and a previously described importance sampling (IS) technique. We find that on high-divergence data sets, MC4Inversion finds more optimal sorting paths per second than BADGER and the IS technique and simultaneously avoids bias inherent in the IS technique. PMID:20333186

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

Hydrogen analysis depth calibration by CORTEO Monte-Carlo simulation

NASA Astrophysics Data System (ADS)

Moser, M.; Reichart, P.; Bergmaier, A.; Greubel, C.; Schiettekatte, F.; Dollinger, G.

2016-03-01

Hydrogen imaging with sub-μm lateral resolution and sub-ppm sensitivity has become possible with coincident proton-proton (pp) scattering analysis (Reichart et al., 2004). Depth information is evaluated from the energy sum signal with respect to energy loss of both protons on their path through the sample. In first order, there is no angular dependence due to elastic scattering. In second order, a path length effect due to different energy loss on the paths of the protons causes an angular dependence of the energy sum. Therefore, the energy sum signal has to be de-convoluted depending on the matrix composition, i.e. mainly the atomic number Z, in order to get a depth calibrated hydrogen profile. Although the path effect can be calculated analytically in first order, multiple scattering effects lead to significant deviations in the depth profile. Hence, in our new approach, we use the CORTEO Monte-Carlo code (Schiettekatte, 2008) in order to calculate the depth of a coincidence event depending on the scattering angle. The code takes individual detector geometry into account. In this paper we show, that the code correctly reproduces measured pp-scattering energy spectra with roughness effects considered. With more than 100 μm thick Mylar-sandwich targets (Si, Fe, Ge) we demonstrate the deconvolution of the energy spectra on our current multistrip detector at the microprobe SNAKE at the Munich tandem accelerator lab. As a result, hydrogen profiles can be evaluated with an accuracy in depth of about 1% of the sample thickness.

A Novel Cooperative Opportunistic Routing Scheme for Underwater Sensor Networks

PubMed Central

Ghoreyshi, Seyed Mohammad; Shahrabi, Alireza; Boutaleb, Tuleen

2016-01-01

Increasing attention has recently been devoted to underwater sensor networks (UWSNs) because of their capabilities in the ocean monitoring and resource discovery. UWSNs are faced with different challenges, the most notable of which is perhaps how to efficiently deliver packets taking into account all of the constraints of the available acoustic communication channel. The opportunistic routing provides a reliable solution with the aid of intermediate nodes’ collaboration to relay a packet toward the destination. In this paper, we propose a new routing protocol, called opportunistic void avoidance routing (OVAR), to address the void problem and also the energy-reliability trade-off in the forwarding set selection. OVAR takes advantage of distributed beaconing, constructs the adjacency graph at each hop and selects a forwarding set that holds the best trade-off between reliability and energy efficiency. The unique features of OVAR in selecting the candidate nodes in the vicinity of each other leads to the resolution of the hidden node problem. OVAR is also able to select the forwarding set in any direction from the sender, which increases its flexibility to bypass any kind of void area with the minimum deviation from the optimal path. The results of our extensive simulation study show that OVAR outperforms other protocols in terms of the packet delivery ratio, energy consumption, end-to-end delay, hop count and traversed distance. PMID:26927118

A Novel Cooperative Opportunistic Routing Scheme for Underwater Sensor Networks.

PubMed

Ghoreyshi, Seyed Mohammad; Shahrabi, Alireza; Boutaleb, Tuleen

2016-02-26

Increasing attention has recently been devoted to underwater sensor networks (UWSNs) because of their capabilities in the ocean monitoring and resource discovery. UWSNs are faced with different challenges, the most notable of which is perhaps how to efficiently deliver packets taking into account all of the constraints of the available acoustic communication channel. The opportunistic routing provides a reliable solution with the aid of intermediate nodes' collaboration to relay a packet toward the destination. In this paper, we propose a new routing protocol, called opportunistic void avoidance routing (OVAR), to address the void problem and also the energy-reliability trade-off in the forwarding set selection. OVAR takes advantage of distributed beaconing, constructs the adjacency graph at each hop and selects a forwarding set that holds the best trade-off between reliability and energy efficiency. The unique features of OVAR in selecting the candidate nodes in the vicinity of each other leads to the resolution of the hidden node problem. OVAR is also able to select the forwarding set in any direction from the sender, which increases its flexibility to bypass any kind of void area with the minimum deviation from the optimal path. The results of our extensive simulation study show that OVAR outperforms other protocols in terms of the packet delivery ratio, energy consumption, end-to-end delay, hop count and traversed distance.

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.

Adaptability of Protein Structures to Enable Functional Interactions and Evolutionary Implications

PubMed Central

Haliloglu, Turkan; Bahar, Ivet

2015-01-01

Several studies in recent years have drawn attention to the ability of proteins to adapt to intermolecular interactions by conformational changes along structure-encoded collective modes of motions. These so-called soft modes, primarily driven by entropic effects, facilitate, if not enable, functional interactions. They represent excursions on the conformational space along principal low-ascent directions/paths away from the original free energy minimum, and they are accessible to the protein even prior to protein-protein/ligand interactions. An emerging concept from these studies is the evolution of structures or modular domains to favor such modes of motion that will be recruited or integrated for enabling functional interactions. Structural dynamics, including the allosteric switches in conformation that are often stabilized upon formation of complexes and multimeric assemblies, emerge as key properties that are evolutionarily maintained to accomplish biological activities, consistent with the paradigm sequence → structure → dynamics → function where ‘dynamics’ bridges structure and function. PMID:26254902

The limitations of associated alpha particle technique for contraband container inspections

NASA Astrophysics Data System (ADS)

Sudac, Davorin; Blagus, Sasa; Valkovic, Vladivoj

2007-10-01

Inspection of a shipping container for the presence of the threat materials has been investigated in the laboratory by using a 14 MeV neutron beam, a BaF2 gamma detector and the associated alpha particle technique. The associated alpha particle technique is proposed as a part of a two sensor system for contraband container inspections. This method is effective in the reduction of background radiation with the possibility of collimating electronically the neutron beam. The intrinsic time resolution has been experimentally estimated to be 1.3 ns (FWHM), which allows inspection of a minimum voxel having 7 cm depth along the neutron flight path. The neutron beam intensity plays a crucial role as a limiting factor for the acquisition time reduction. Single counting rates of the gamma and alpha detector were investigated as a function of the neutron intensity, distance between the gamma detector and the neutron source and the type of shielding. The time and the energy spectra for different neutron intensities were evaluated.

A comparison of time-optimal interception trajectories for the F-8 and F-15

NASA Technical Reports Server (NTRS)

Calise, Anthony J.; Pettengill, James B.

1990-01-01

The simulation results of a real time control algorithm for onboard computation of time-optimal intercept trajectories for the F-8 and F-15 aircraft are given. Due to the inherent aerodynamic and propulsion differences in the aircraft, there are major differences in their optimal trajectories. The significant difference in the two aircrafts are their flight envelopes. The F-8's optimal cruise velocity is thrust limited, while the F-15's optimal cruise velocity is at the intersection of the Mach and dynamic pressure constraint boundaries. This inherent difference necessitated the development of a proportional thrust controller for use as the F-15 approaches it's optimal cruise energy. Documented here is the application of singular perturbation theory to the trajectory optimization problem, along with a summary of the control algorithms. Numerical results for the two aircraft are compared to illustrate the performance of the minimum time algorithm, and to compute the resulting flight paths.

A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil

PubMed Central

2015-01-01

Accurate excited-state quantum chemical calculations on 2-thiouracil, employing large active spaces and up to quadruple-ζ quality basis sets in multistate complete active space perturbation theory calculations, are reported. The results suggest that the main relaxation path for 2-thiouracil after photoexcitation should be S2 → S1 → T2 → T1, and that this relaxation occurs on a subpicosecond time scale. There are two deactivation pathways from the initially excited bright S2 state to S1, one of which is nearly barrierless and should promote ultrafast internal conversion. After relaxation to the S1 minimum, small singlet–triplet energy gaps and spin–orbit couplings of about 130 cm–1 are expected to facilitate intersystem crossing to T2, from where very fast internal conversion to T1 occurs. An important finding is that 2-thiouracil shows strong pyramidalization at the carbon atom of the thiocarbonyl group in several excited states. PMID:26284285

Approach trajectory planning system for maximum concealment

NASA Technical Reports Server (NTRS)

Warner, David N., Jr.

1986-01-01

A computer-simulation study was undertaken to investigate a maximum concealment guidance technique (pop-up maneuver), which military aircraft may use to capture a glide path from masked, low-altitude flight typical of terrain following/terrain avoidance flight enroute. The guidance system applied to this problem is the Fuel Conservative Guidance System. Previous studies using this system have concentrated on the saving of fuel in basically conventional land and ship-based operations. Because this system is based on energy-management concepts, it also has direct application to the pop-up approach which exploits aircraft performance. Although the algorithm was initially designed to reduce fuel consumption, the commanded deceleration is at its upper limit during the pop-up and, therefore, is a good approximation of a minimum-time solution. Using the model of a powered-lift aircraft, the results of the study demonstrated that guidance commands generated by the system are well within the capability of an automatic flight-control system. Results for several initial approach conditions are presented.

From coherent quasi-irreversible quantum dynamics towards the second law of thermodynamics: The model boron rotor B13+

NASA Astrophysics Data System (ADS)

Jia, Dongming; Manz, Jörn; Yang, Yonggang

2018-04-01

The planar boron cluster B13+ provides a model to investigate the microscopic origin of the second law of thermodynamics in a small system. It is a molecular rotor with an inner wheel that rotates in an outer bearing. The cyclic reaction path of B13+ passes along thirty equivalent global minimum structures (GMi, i = 1, 2, ..., 30). The GMs are embedded in a cyclic thirty-well potential. They are separated by thirty equivalent transition states with potential barrier Vb. If the boron rotor B13+ is prepared initially in one of the thirty GMs, with energy below Vb, then it tunnels sequentially to its nearest, next-nearest etc. neighbors (520 fs per step) such that all the other GMs get populated. As a consequence, the entropy of occupying the GMs takes about 6 ps to increases from zero to a value close to the maximum value for equi-distribution. Perfect recurrences are practically not observable.

Trajectory planning of mobile robots using indirect solution of optimal control method in generalized point-to-point task

NASA Astrophysics Data System (ADS)

Nazemizadeh, M.; Rahimi, H. N.; Amini Khoiy, K.

2012-03-01

This paper presents an optimal control strategy for optimal trajectory planning of mobile robots by considering nonlinear dynamic model and nonholonomic constraints of the system. The nonholonomic constraints of the system are introduced by a nonintegrable set of differential equations which represent kinematic restriction on the motion. The Lagrange's principle is employed to derive the nonlinear equations of the system. Then, the optimal path planning of the mobile robot is formulated as an optimal control problem. To set up the problem, the nonlinear equations of the system are assumed as constraints, and a minimum energy objective function is defined. To solve the problem, an indirect solution of the optimal control method is employed, and conditions of the optimality derived as a set of coupled nonlinear differential equations. The optimality equations are solved numerically, and various simulations are performed for a nonholonomic mobile robot to illustrate effectiveness of the proposed method.

Interferometric weak measurement of photon polarization

NASA Astrophysics Data System (ADS)

Iinuma, Masataka; Suzuki, Yutaro; Taguchi, Gen; Kadoya, Yutaka; Hofmann, Holger F.

2011-10-01

We realize a minimum back-action quantum non-demolition measurement of variable strength on photon polarization in the diagonal(PM) basis by two-mode path interference. This method uses the phase difference between the positive (P) and negative (M) superpositions in the interference between the horizontal (H) and vertical (V) polarized paths in the input beam. Although the interference can not occur when the H and V polarizations are distinguishable, a well-controlled amount of interference is induced by erasing the H and V information using a coherent rotation of polarization toward a common diagonal polarization. This method is particularly suitable for the realization of weak measurements, where the control of the back-action is essential.

On the formation of granulites

USGS Publications Warehouse

Bohlen, S.R.

1991-01-01

The tectonic settings for the formation and evolution of regional granulite terranes and the lowermost continental crust can be deduced from pressure-temperature-time (P-T-time) paths and constrained by petrological and geophysical considerations. P-T conditions deduced for regional granulites require transient, average geothermal gradients of greater than 35??C km-1, implying minimum heat flow in excess of 100 mW m-2. Such high heat flow is probably caused by magmatic heating. Tectonic settings wherein such conditions are found include convergent plate margins, continental rifts, hot spots and at the margins of large, deep-seated batholiths. Cooling paths can be constrained by solid-solid and devolatilization equilibria and geophysical modelling. -from Author

Energy Index For Aircraft Maneuvers

NASA Technical Reports Server (NTRS)

Chidester, Thomas R. (Inventor); Lynch, Robert E. (Inventor); Lawrence, Robert E. (Inventor); Amidan, Brett G. (Inventor); Ferryman, Thomas A. (Inventor); Drew, Douglas A. (Inventor); Ainsworth, Robert J. (Inventor); Prothero, Gary L. (Inventor); Romanowski, Tomothy P. (Inventor); Bloch, Laurent (Inventor)

2006-01-01

Method and system for analyzing, separately or in combination, kinetic energy and potential energy and/or their time derivatives, measured or estimated or computed, for an aircraft in approach phase or in takeoff phase, to determine if the aircraft is or will be put in an anomalous configuration in order to join a stable approach path or takeoff path. A 3 reference value of kinetic energy andor potential energy (or time derivatives thereof) is provided, and a comparison index .for the estimated energy and reference energy is computed and compared with a normal range of index values for a corresponding aircraft maneuver. If the computed energy index lies outside the normal index range, this phase of the aircraft is identified as anomalous, non-normal or potentially unstable.

Design and Testing of a Thermal Storage System for Electric Vehicle Cabin Heating

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

Wang, Mingyu; WolfeIV, Edward; Craig, Timothy

Without the waste heat available from the engine of a conventional automobile, electric vehicles (EVs) must provide heat to the cabin for climate control using energy stored in the vehicle. In current EV designs, this energy is typically provided by the traction battery. In very cold climatic conditions, the power required to heat the EV cabin can be of a similar magnitude to that required for propulsion of the vehicle. As a result, the driving range of an EV can be reduced very significantly during winter months, which limits consumer acceptance of EVs and results in increased battery costs tomore » achieve a minimum range while ensuring comfort to the EV driver. To minimize the range penalty associated with EV cabin heating, a novel climate control system that includes thermal energy storage has been designed for use in EVs and plug-in hybrid electric vehicles (PHEVs). The system uses the stored latent heat of an advanced phase change material (PCM) to provide cabin heating. The PCM is melted while the EV is connected to the electric grid for charging of the electric battery, and the stored energy is subsequently transferred to the cabin during driving. To minimize thermal losses when the EV is parked for extended periods, the PCM is encased in a high performance insulation system. The electrical PCM-Assisted Thermal Heating System (ePATHS) was designed to provide enough thermal energy to heat the EV s cabin for approximately 46 minutes, covering the entire daily commute of a typical driver in the U.S.« less

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...

Worldline approach for numerical computation of electromagnetic Casimir energies: Scalar field coupled to magnetodielectric media

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

Mackrory, Jonathan B.; Bhattacharya, Tanmoy; Steck, Daniel A.

Here, we present a worldline method for the calculation of Casimir energies for scalar fields coupled to magnetodielectric media. The scalar model we consider may be applied in arbitrary geometries, and it corresponds exactly to one polarization of the electromagnetic field in planar layered media. Starting from the field theory for electromagnetism, we work with the two decoupled polarizations in planar media and develop worldline path integrals, which represent the two polarizations separately, for computing both Casimir and Casimir-Polder potentials. We then show analytically that the path integrals for the transverse-electric polarization coupled to a dielectric medium converge to themore » proper solutions in certain special cases, including the Casimir-Polder potential of an atom near a planar interface, and the Casimir energy due to two planar interfaces. We also evaluate the path integrals numerically via Monte Carlo path-averaging for these cases, studying the convergence and performance of the resulting computational techniques. Lastly, while these scalar methods are only exact in particular geometries, they may serve as an approximation for Casimir energies for the vector electromagnetic field in other geometries.« less

Worldline approach for numerical computation of electromagnetic Casimir energies: Scalar field coupled to magnetodielectric media

DOE PAGES

Mackrory, Jonathan B.; Bhattacharya, Tanmoy; Steck, Daniel A.

2016-10-12

Here, we present a worldline method for the calculation of Casimir energies for scalar fields coupled to magnetodielectric media. The scalar model we consider may be applied in arbitrary geometries, and it corresponds exactly to one polarization of the electromagnetic field in planar layered media. Starting from the field theory for electromagnetism, we work with the two decoupled polarizations in planar media and develop worldline path integrals, which represent the two polarizations separately, for computing both Casimir and Casimir-Polder potentials. We then show analytically that the path integrals for the transverse-electric polarization coupled to a dielectric medium converge to themore » proper solutions in certain special cases, including the Casimir-Polder potential of an atom near a planar interface, and the Casimir energy due to two planar interfaces. We also evaluate the path integrals numerically via Monte Carlo path-averaging for these cases, studying the convergence and performance of the resulting computational techniques. Lastly, while these scalar methods are only exact in particular geometries, they may serve as an approximation for Casimir energies for the vector electromagnetic field in other geometries.« less

Sequencing of a QTL-rich region of the Theobroma cacao genome using pooled BACs and the identification of trait specific candidate genes

USDA-ARS?s Scientific Manuscript database

Background: BAC-based physical maps provide for sequencing across an entire genome or selected sub-genome regions of biological interest. Using the minimum tiling path as a guide, it is possible to select specific BAC clones from prioritized genome sections such as a genetically defined QTL interv...

36 CFR § 1192.123 - Restrooms.

Code of Federal Regulations, 2013 CFR

2013-07-01

... the clear floor space at a lower height provided they can be easily folded up or moved out of the way. (2) The height of the water closet shall be 17 inches to 19 inches measured to the top of the toilet... complying with § 1192.125(d) and shall be connected to such a space by an unobstructed path having a minimum...

Officer Career Development: Modeling Married Aviator Retention

DTIC Science & Technology

1989-06-01

of turnover. That is, one in which individual, organizational, and environmental factors together determine career intent and turnover. The study...modifications were needed. The path analysis was consistent with a perspective of turnover in which individual, organizational, and environmental factors...has been confronted with dlecreasing percentages of pilots who remnain in the Navy more than 2 years beyond their Minimum Service Requiremient. The

Getting off the Bain path: Are there any metastable states of cubic elements?

NASA Astrophysics Data System (ADS)

Mehl, Michael J.; Boyer, Larry L.

2003-03-01

Body-centered and face-centered cubic crystals can be considered as special cases of a body-centered tetragonal crystal with c/a = 1 and 2, respectively. First-principles calculations along this Bain path show that elements with an fcc (bcc) ground state are elastically unstable with respect to a tetragonal distortion in the bcc (fcc) phase. Starting with a normally fcc element and calculating E(c/a) for c/a < 1 we find a local minimum near c/a = 2/3, while for a bcc element we find a local minimum at some c/a > 2. It is tempting to conclude that these bct minima, which are required by continuity, are metastable, but calculations by several authors show that, at least for Al, Cu, and Pd, the bct structures are unstable with respect to an orthorhombic distortion. We use a simple "magic strain" construction(L. L. Boyer, Acta Cryst. A) 45, FC29 (1989).(M. J. Mehl and L. L. Boyer, Phys. Rev. B) 43, 9498 (1991). to study the stability of these bct states, and present examples which suggest that no fcc or bcc element has a metastable bct state.

Magnetic Nanoparticle Thermometer: An Investigation of Minimum Error Transmission Path and AC Bias Error

PubMed Central

Du, Zhongzhou; Su, Rijian; Liu, Wenzhong; Huang, Zhixing

2015-01-01

The signal transmission module of a magnetic nanoparticle thermometer (MNPT) was established in this study to analyze the error sources introduced during the signal flow in the hardware system. The underlying error sources that significantly affected the precision of the MNPT were determined through mathematical modeling and simulation. A transfer module path with the minimum error in the hardware system was then proposed through the analysis of the variations of the system error caused by the significant error sources when the signal flew through the signal transmission module. In addition, a system parameter, named the signal-to-AC bias ratio (i.e., the ratio between the signal and AC bias), was identified as a direct determinant of the precision of the measured temperature. The temperature error was below 0.1 K when the signal-to-AC bias ratio was higher than 80 dB, and other system errors were not considered. The temperature error was below 0.1 K in the experiments with a commercial magnetic fluid (Sample SOR-10, Ocean Nanotechnology, Springdale, AR, USA) when the hardware system of the MNPT was designed with the aforementioned method. PMID:25875188

Non-isolated Resolving Sets of certain Graphs Cartesian Product with a Path

NASA Astrophysics Data System (ADS)

Hasibuan, I. M.; Salman, A. N. M.; Saputro, S. W.

2018-04-01

Let G be a connected, simple, and finite graph. For an ordered subset W = {w 1 , w 2 , · · ·, wk } of vertices in a graph G and a vertex v of G, the metric representation of v with respect to W is the k-vector r(v|W ) = (d(v, w 1), d(v, w 2), · · ·, d(v, wk )). The set W is called a resolving set for G if every vertex of G has a distinct representation. The minimum cardinality of W is called the metric dimension of G, denoted by dim(G). If the induced subgraph < W> has no isolated vertices, then W is called a non-isolated resolving set. The minimum cardinality of non-isolated resolving set of G is called the non-isolated resolving number of G, denoted by nr(G). In this paper, we consider H\\square {P}n that is a graph obtained from Cartesian product between a connected graph H and a path Pn . We determine nr(H\\square {P}n), for some classes of H, including cycles, complete graphs, complete bipartite graphs, and friendship graphs.

Heuristic approaches for energy-efficient shared restoration in WDM networks

NASA Astrophysics Data System (ADS)

Alilou, Shahab

In recent years, there has been ongoing research on the design of energy-efficient Wavelength Division Multiplexing (WDM) networks. The explosive growth of Internet traffic has led to increased power consumption of network components. Network survivability has also been a relevant research topic, as it plays a crucial role in assuring continuity of service with no disruption, regardless of network component failure. Network survivability mechanisms tend to utilize considerable resources such as spare capacity in order to protect and restore information. This thesis investigates techniques for reducing energy demand and enhancing energy efficiency in the context of network survivability. We propose two novel heuristic energy-efficient shared protection approaches for WDM networks. These approaches intend to save energy by setting on sleep mode devices that are not being used while providing shared backup paths to satisfy network survivability. The first approach exploits properties of a math series in order to assign weight to the network links. It aims at reducing power consumption at the network indirectly by aggregating traffic on a set of nodes and links with high traffic load level. Routing traffic on links and nodes that are already under utilization makes it possible for the links and nodes with no load to be set on sleep mode. The second approach is intended to dynamically route traffic through nodes and links with high traffic load level. Similar to the first approach, this approach computes a pair of paths for every newly arrived demand. It computes these paths for every new demand by comparing the power consumption of nodes and links in the network before the demand arrives with their potential power consumption if they are chosen along the paths of this demand. Simulations of two different networks were used to compare the total network power consumption obtained using the proposed techniques against a standard shared-path restoration scheme. Shared-path restoration is a network survivability method in which a link-disjoint backup path and wavelength is reserved at the time of call setup for a working path. However, in order to reduce spare capacity consumption, this reserved backup path and wavelength may be shared with other backup paths. Pool Sharing Scheme (PSS) is employed to implement shared-path restoration scheme [1]. In an optical network, the failure of a single link leads to the failure of all the lightpaths that pass through that particular link. PSS ensures that the amount of backup bandwidth required on a link to restore the failed connections will not be more than the total amount of reserved backup bandwidth on that link. Simulation results indicate that the proposed approaches lead to up to 35% power savings in WDM networks when traffic load is low. However, power saving decreases to 14% at high traffic load level. Furthermore, in terms of the total capacity consumption for working paths, PSS outperforms the two proposed approaches, as expected. In terms of total capacity consumption all the approaches behave similarly. In general, at low traffic load level, the two proposed approaches behave similar to PSS in terms of average link load, and the ratio of block demands. Nevertheless, at high traffic load, the proposed approaches result in higher ratio of blocked demands than PSS. They also lead to higher average link load than PSS for the equal number of generated demands.

Four-dimensional guidance algorithms for aircraft in an air traffic control environment

NASA Technical Reports Server (NTRS)

Pecsvaradi, T.

1975-01-01

Theoretical development and computer implementation of three guidance algorithms are presented. From a small set of input parameters the algorithms generate the ground track, altitude profile, and speed profile required to implement an experimental 4-D guidance system. Given a sequence of waypoints that define a nominal flight path, the first algorithm generates a realistic, flyable ground track consisting of a sequence of straight line segments and circular arcs. Each circular turn is constrained by the minimum turning radius of the aircraft. The ground track and the specified waypoint altitudes are used as inputs to the second algorithm which generates the altitude profile. The altitude profile consists of piecewise constant flight path angle segments, each segment lying within specified upper and lower bounds. The third algorithm generates a feasible speed profile subject to constraints on the rate of change in speed, permissible speed ranges, and effects of wind. Flight path parameters are then combined into a chronological sequence to form the 4-D guidance vectors. These vectors can be used to drive the autopilot/autothrottle of the aircraft so that a 4-D flight path could be tracked completely automatically; or these vectors may be used to drive the flight director and other cockpit displays, thereby enabling the pilot to track a 4-D flight path manually.

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.

Energy Minimization of Discrete Protein Titration State Models Using Graph Theory.

PubMed

Purvine, Emilie; Monson, Kyle; Jurrus, Elizabeth; Star, Keith; Baker, Nathan A

2016-08-25

There are several applications in computational biophysics that require the optimization of discrete interacting states, for example, amino acid titration states, ligand oxidation states, or discrete rotamer angles. Such optimization can be very time-consuming as it scales exponentially in the number of sites to be optimized. In this paper, we describe a new polynomial time algorithm for optimization of discrete states in macromolecular systems. This algorithm was adapted from image processing and uses techniques from discrete mathematics and graph theory to restate the optimization problem in terms of "maximum flow-minimum cut" graph analysis. The interaction energy graph, a graph in which vertices (amino acids) and edges (interactions) are weighted with their respective energies, is transformed into a flow network in which the value of the minimum cut in the network equals the minimum free energy of the protein and the cut itself encodes the state that achieves the minimum free energy. Because of its deterministic nature and polynomial time performance, this algorithm has the potential to allow for the ionization state of larger proteins to be discovered.

Energy Minimization of Discrete Protein Titration State Models Using Graph Theory

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

Purvine, Emilie AH; Monson, Kyle E.; Jurrus, Elizabeth R.

There are several applications in computational biophysics which require the optimization of discrete interacting states; e.g., amino acid titration states, ligand oxidation states, or discrete rotamer angles. Such optimization can be very time-consuming as it scales exponentially in the number of sites to be optimized. In this paper, we describe a new polynomial-time algorithm for optimization of discrete states in macromolecular systems. This algorithm was adapted from image processing and uses techniques from discrete mathematics and graph theory to restate the optimization problem in terms of maximum flow-minimum cut graph analysis. The interaction energy graph, a graph in which verticesmore » (amino acids) and edges (interactions) are weighted with their respective energies, is transformed into a flow network in which the value of the minimum cut in the network equals the minimum free energy of the protein, and the cut itself encodes the state that achieves the minimum free energy. Because of its deterministic nature and polynomial-time performance, this algorithm has the potential to allow for the ionization state of larger proteins to be discovered.« less

Energy Minimization of Discrete Protein Titration State Models Using Graph Theory

PubMed Central

Purvine, Emilie; Monson, Kyle; Jurrus, Elizabeth; Star, Keith; Baker, Nathan A.

2016-01-01

There are several applications in computational biophysics which require the optimization of discrete interacting states; e.g., amino acid titration states, ligand oxidation states, or discrete rotamer angles. Such optimization can be very time-consuming as it scales exponentially in the number of sites to be optimized. In this paper, we describe a new polynomial-time algorithm for optimization of discrete states in macromolecular systems. This algorithm was adapted from image processing and uses techniques from discrete mathematics and graph theory to restate the optimization problem in terms of “maximum flow-minimum cut” graph analysis. The interaction energy graph, a graph in which vertices (amino acids) and edges (interactions) are weighted with their respective energies, is transformed into a flow network in which the value of the minimum cut in the network equals the minimum free energy of the protein, and the cut itself encodes the state that achieves the minimum free energy. Because of its deterministic nature and polynomial-time performance, this algorithm has the potential to allow for the ionization state of larger proteins to be discovered. PMID:27089174

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.

Quiet Short-Haul Research Airplane (QSRA) model select panel functional description

NASA Technical Reports Server (NTRS)

Watson, D. M.

1982-01-01

The QSRA, when equipped with programmable color cathode ray tube displays, a head up display, a general purpose digital computer and a microwave landing system receiver, will provide a capability to do handling qualities studies and terminal area operating systems experiments as well as to enhance an experimenter's ability to obtain repeatable aircraft performance data. The operating systems experiments include the capability to generate minimum fuel approach and departure paths and to conduct precision approaches to a STOLport runway. The mode select panel is designed to provide both the flexibility needed for a variety of flight test experiments and the minimum workload operation required by pilots flying into congested terminal traffic areas.

Path planning for mobile robot using the novel repulsive force algorithm

NASA Astrophysics Data System (ADS)

Sun, Siyue; Yin, Guoqiang; Li, Xueping

2018-01-01

A new type of repulsive force algorithm is proposed to solve the problem of local minimum and the target unreachable of the classic Artificial Potential Field (APF) method in this paper. The Gaussian function that is related to the distance between the robot and the target is added to the traditional repulsive force, solving the problem of the goal unreachable with the obstacle nearby; variable coefficient is added to the repulsive force component to resize the repulsive force, which can solve the local minimum problem when the robot, the obstacle and the target point are in the same line. The effectiveness of the algorithm is verified by simulation based on MATLAB and actual mobile robot platform.

Correction factors to convert microdosimetry measurements in silicon to tissue in 12C ion therapy

NASA Astrophysics Data System (ADS)

Bolst, David; Guatelli, Susanna; Tran, Linh T.; Chartier, Lachlan; Lerch, Michael L. F.; Matsufuji, Naruhiro; Rosenfeld, Anatoly B.

2017-03-01

Silicon microdosimetry is a promising technology for heavy ion therapy (HIT) quality assurance, because of its sub-mm spatial resolution and capability to determine radiation effects at a cellular level in a mixed radiation field. A drawback of silicon is not being tissue-equivalent, thus the need to convert the detector response obtained in silicon to tissue. This paper presents a method for converting silicon microdosimetric spectra to tissue for a therapeutic 12C beam, based on Monte Carlo simulations. The energy deposition spectra in a 10 μm sized silicon cylindrical sensitive volume (SV) were found to be equivalent to those measured in a tissue SV, with the same shape, but with dimensions scaled by a factor κ equal to 0.57 and 0.54 for muscle and water, respectively. A low energy correction factor was determined to account for the enhanced response in silicon at low energy depositions, produced by electrons. The concept of the mean path length < {{l}\\text{Path}}> to calculate the lineal energy was introduced as an alternative to the mean chord length < l> because it was found that adopting Cauchy’s formula for the < l> was not appropriate for the radiation field typical of HIT as it is very directional. < {{l}\\text{Path}}> can be determined based on the peak of the lineal energy distribution produced by the incident carbon beam. Furthermore it was demonstrated that the thickness of the SV along the direction of the incident 12C ion beam can be adopted as < {{l}\\text{Path}}> . The tissue equivalence conversion method and < {{l}\\text{Path}}> were adopted to determine the RBE10, calculated using a modified microdosimetric kinetic model, applied to the microdosimetric spectra resulting from the simulation study. Comparison of the RBE10 along the Bragg peak to experimental TEPC measurements at HIMAC, NIRS, showed good agreement. Such agreement demonstrates the validity of the developed tissue equivalence correction factors and of the determination of < {{l}\\text{Path}}> .

System and Method for Measuring the Transfer Function of a Guided Wave Device

NASA Technical Reports Server (NTRS)

Froggatt, Mark E. (Inventor); Erdogan, Turan (Inventor)

2002-01-01

A method/system are provided for measuring the NxN scalar transfer function elements for an N-port guided wave device. Optical energy of a selected wavelength is generated at a source and directed along N reference optical paths having N reference path lengths. Each reference optical path terminates in one of N detectors such that N reference signals are produced at the N detectors. The reference signals are indicative of amplitude, phase and frequency of the optical energy carried along the N reference optical paths. The optical energy from the source is also directed to the N-ports of the guided wave device and then on to each of the N detectors such that N measurement optical paths are defined between the source and each of the N detectors. A portion of the optical energy is modified in terms of at least one of the amplitude and phase to produce N modified signals at each of the N detectors. At each of the N detectors, each of the N modified signals is combined with a corresponding one of the N reference signals to produce corresponding N combined signals at each of the N detectors. A total of N(sup 2) measurement signals are generated by the N detectors. Each of the N(sup 2) measurement signals is sampled at a wave number increment (Delta)k so that N(sup 2) sampled signals are produced. The NxN transfer function elements are generated using the N(sup 2) sampled signals. Reference and measurement path length constraints are defined such that the N combined signals at each of the N detectors are spatially separated from one another in the time domain.

Unravelling the mechanisms of vibrational relaxation in solution.

PubMed

Grubb, Michael P; Coulter, Philip M; Marroux, Hugo J B; Orr-Ewing, Andrew J; Ashfold, Michael N R

2017-04-01

We present a systematic study of the mode-specific vibrational relaxation of NO 2 in six weakly-interacting solvents (perfluorohexane, perfluoromethylcyclohexane, perfluorodecalin, carbon tetrachloride, chloroform, and d-chloroform), chosen to elucidate the dominant energy transfer mechanisms in the solution phase. Broadband transient vibrational absorption spectroscopy has allowed us to extract quantum state-resolved relaxation dynamics of the two distinct NO 2 fragments produced from the 340 nm photolysis of N 2 O 4 → NO 2 (X) + NO 2 (A) and their separate paths to thermal equilibrium. Distinct relaxation pathways are observed for the NO 2 bending and stretching modes, even at energies as high as 7000 cm -1 above the potential minimum. Vibrational energy transfer is governed by different interaction mechanisms in the various solvent environments, and proceeds with timescales ranging from 20-1100 ps. NO 2 relaxation rates in the perfluorocarbon solvents are identical despite differences in acceptor mode state densities, infrared absorption cross sections, and local solvent structure. Vibrational energy is shown to be transferred to non-vibrational solvent degrees of freedom (V-T) through impulsive collisions with the perfluorocarbon molecules. Conversely, NO 2 relaxation in chlorinated solvents is reliant on vibrational resonances (V-V) while V-T energy transfer is inefficient and thermal excitation of the surrounding solvent molecules inhibits faster vibrational relaxation through direct complexation. Intramolecular vibrational redistribution allows the symmetric stretch of NO 2 to act as a gateway for antisymmetric stretch energy to exit the molecule. This study establishes an unprecedented level of detail for the cooling dynamics of a solvated small molecule, and provides a benchmark system for future theoretical studies of vibrational relaxation processes in solution.

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.

Optimal Electrical Energy Slewing for Reaction Wheel Spacecraft

NASA Astrophysics Data System (ADS)

Marsh, Harleigh Christian

The results contained in this dissertation contribute to a deeper level of understanding to the energy required to slew a spacecraft using reaction wheels. This work addresses the fundamental manner in which spacecrafts are slewed (eigenaxis maneuvering), and demonstrates that this conventional maneuver can be dramatically improved upon in regards to reduction of energy, dissipative losses, as well as peak power. Energy is a fundamental resource that effects every asset, system, and subsystem upon a spacecraft, from the attitude control system which orients the spacecraft, to the communication subsystem to link with ground stations, to the payloads which collect scientific data. For a reaction wheel spacecraft, the attitude control system is a particularly heavy load on the power and energy resources on a spacecraft. The central focus of this dissertation is reducing the burden which the attitude control system places upon the spacecraft in regards to electrical energy, which is shown in this dissertation to be a challenging problem to computationally solve and analyze. Reducing power and energy demands can have a multitude of benefits, spanning from the initial design phase, to in-flight operations, to potentially extending the mission life of the spacecraft. This goal is approached from a practical standpoint apropos to an industry-flight setting. Metrics to measure electrical energy and power are developed which are in-line with the cost associated to operating reaction wheel based attitude control systems. These metrics are incorporated into multiple families of practical high-dimensional constrained nonlinear optimal control problems to reduce the electrical energy, as well as the instantaneous power burdens imposed by the attitude control system upon the spacecraft. Minimizing electrical energy is shown to be a problem in L1 optimal control which is nonsmooth in regards to state variables as well as the control. To overcome the challenge of nonsmoothness, a method is adopted in this dissertation to transform the nonsmooth minimum electrical energy problem into an equivalent smooth formulation, which then allows standard techniques in optimal control to solve and analyze the problem. Through numerically solving families of optimal control problems, the relationship between electrical energy and transfer time is identified and explored for both off-and on-eigenaxis maneuvering, under minimum dissipative losses as well as under minimum electrical energy. A trade space between on-and off-eigenaxis maneuvering is identified, from which is shown that agile near time optimal maneuvers exist within the energy budget associated with conventional eigenaxis maneuvering. Moreover, even for conventional eigenaxis maneuvering, energy requirements can be dramatically reduced by maneuvering off-eigenaxis. These results address one of the fundamental assumptions in the field of optimal path design verses conventional maneuver design. Two practical flight situations are addressed in this dissertation in regards to reducing energy and power: The case when the attitude of the spacecraft is predetermined, and the case where reaction wheels can not be directly controlled. For the setting where the attitude of spacecraft is on a predefined trajectory, it is demonstrated that reduced energy maneuvers are only attainable though the application of null-motions, which requires control of the reaction wheels. A computationally light formulation is developed minimizing the dissipative losses through the application of null motions. In the situation where the reaction wheels can not be directly controlled, it is demonstrated that energy consumption, dissipative losses, and peak-power loads, of the reaction-wheel array can each be reduced substantially by controlling the input to the attitude control system through attitude steering. It is demonstrated that the open loop trajectories correctly predict the closed loop response when tracked by an attitude control system which does not allow direct command of the reaction wheels.

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.

A deterministic method for estimating free energy genetic network landscapes with applications to cell commitment and reprogramming paths.

PubMed

Olariu, Victor; Manesso, Erica; Peterson, Carsten

2017-06-01

Depicting developmental processes as movements in free energy genetic landscapes is an illustrative tool. However, exploring such landscapes to obtain quantitative or even qualitative predictions is hampered by the lack of free energy functions corresponding to the biochemical Michaelis-Menten or Hill rate equations for the dynamics. Being armed with energy landscapes defined by a network and its interactions would open up the possibility of swiftly identifying cell states and computing optimal paths, including those of cell reprogramming, thereby avoiding exhaustive trial-and-error simulations with rate equations for different parameter sets. It turns out that sigmoidal rate equations do have approximate free energy associations. With this replacement of rate equations, we develop a deterministic method for estimating the free energy surfaces of systems of interacting genes at different noise levels or temperatures. Once such free energy landscape estimates have been established, we adapt a shortest path algorithm to determine optimal routes in the landscapes. We explore the method on three circuits for haematopoiesis and embryonic stem cell development for commitment and reprogramming scenarios and illustrate how the method can be used to determine sequential steps for onsets of external factors, essential for efficient reprogramming.

A deterministic method for estimating free energy genetic network landscapes with applications to cell commitment and reprogramming paths

PubMed Central

Olariu, Victor; Manesso, Erica

2017-01-01

Depicting developmental processes as movements in free energy genetic landscapes is an illustrative tool. However, exploring such landscapes to obtain quantitative or even qualitative predictions is hampered by the lack of free energy functions corresponding to the biochemical Michaelis–Menten or Hill rate equations for the dynamics. Being armed with energy landscapes defined by a network and its interactions would open up the possibility of swiftly identifying cell states and computing optimal paths, including those of cell reprogramming, thereby avoiding exhaustive trial-and-error simulations with rate equations for different parameter sets. It turns out that sigmoidal rate equations do have approximate free energy associations. With this replacement of rate equations, we develop a deterministic method for estimating the free energy surfaces of systems of interacting genes at different noise levels or temperatures. Once such free energy landscape estimates have been established, we adapt a shortest path algorithm to determine optimal routes in the landscapes. We explore the method on three circuits for haematopoiesis and embryonic stem cell development for commitment and reprogramming scenarios and illustrate how the method can be used to determine sequential steps for onsets of external factors, essential for efficient reprogramming. PMID:28680655

Path planning for assembly of strut-based structures. Thesis

NASA Technical Reports Server (NTRS)

Muenger, Rolf

1991-01-01

A path planning method with collision avoidance for a general single chain nonredundant or redundant robot is proposed. Joint range boundary overruns are also avoided. The result is a sequence of joint vectors which are passed to a trajectory planner. A potential field algorithm in joint space computes incremental joint vectors delta-q = delta-q(sub a) + delta-q(sub c) + delta-q(sub r). Adding delta-q to the robot's current joint vector leads to the next step in the path. Delta-q(sub a) is obtained by computing the minimum norm solution of the underdetermined linear system J delta-q(sub a) = x(sub a) where x(sub a) is a translational and rotational force vector that attracts the robot to its goal position and orientation. J is the manipulator Jacobian. Delta-q(sub c) is a collision avoidance term encompassing collisions between the robot (links and payload) and obstacles in the environment as well as collisions among links and payload of the robot themselves. It is obtained in joint space directly. Delta-q(sub r) is a function of the current joint vector and avoids joint range overruns. A higher level discrete search over candidate safe positions is used to provide alternatives in case the potential field algorithm encounters a local minimum and thus fails to reach the goal. The best first search algorithm A* is used for graph search. Symmetry properties of the payload and equivalent rotations are exploited to further enlarge the number of alternatives passed to the potential field algorithm.

A New Control Paradigm for Stochastic Differential Equations

NASA Astrophysics Data System (ADS)

Schmid, Matthias J. A.

This study presents a novel comprehensive approach to the control of dynamic systems under uncertainty governed by stochastic differential equations (SDEs). Large Deviations (LD) techniques are employed to arrive at a control law for a large class of nonlinear systems minimizing sample path deviations. Thereby, a paradigm shift is suggested from point-in-time to sample path statistics on function spaces. A suitable formal control framework which leverages embedded Freidlin-Wentzell theory is proposed and described in detail. This includes the precise definition of the control objective and comprises an accurate discussion of the adaptation of the Freidlin-Wentzell theorem to the particular situation. The new control design is enabled by the transformation of an ill-posed control objective into a well-conditioned sequential optimization problem. A direct numerical solution process is presented using quadratic programming, but the emphasis is on the development of a closed-form expression reflecting the asymptotic deviation probability of a particular nominal path. This is identified as the key factor in the success of the new paradigm. An approach employing the second variation and the differential curvature of the effective action is suggested for small deviation channels leading to the Jacobi field of the rate function and the subsequently introduced Jacobi field performance measure. This closed-form solution is utilized in combination with the supplied parametrization of the objective space. For the first time, this allows for an LD based control design applicable to a large class of nonlinear systems. Thus, Minimum Large Deviations (MLD) control is effectively established in a comprehensive structured framework. The construction of the new paradigm is completed by an optimality proof for the Jacobi field performance measure, an interpretive discussion, and a suggestion for efficient implementation. The potential of the new approach is exhibited by its extension to scalar systems subject to state-dependent noise and to systems of higher order. The suggested control paradigm is further advanced when a sequential application of MLD control is considered. This technique yields a nominal path corresponding to the minimum total deviation probability on the entire time domain. It is demonstrated that this sequential optimization concept can be unified in a single objective function which is revealed to be the Jacobi field performance index on the entire domain subject to an endpoint deviation. The emerging closed-form term replaces the previously required nested optimization and, thus, results in a highly efficient application-ready control design. This effectively substantiates Minimum Path Deviation (MPD) control. The proposed control paradigm allows the specific problem of stochastic cost control to be addressed as a special case. This new technique is employed within this study for the stochastic cost problem giving rise to Cost Constrained MPD (CCMPD) as well as to Minimum Quadratic Cost Deviation (MQCD) control. An exemplary treatment of a generic scalar nonlinear system subject to quadratic costs is performed for MQCD control to demonstrate the elementary expandability of the new control paradigm. This work concludes with a numerical evaluation of both MPD and CCMPD control for three exemplary benchmark problems. Numerical issues associated with the simulation of SDEs are briefly discussed and illustrated. The numerical examples furnish proof of the successful design. This study is complemented by a thorough review of statistical control methods, stochastic processes, Large Deviations techniques and the Freidlin-Wentzell theory, providing a comprehensive, self-contained account. The presentation of the mathematical tools and concepts is of a unique character, specifically addressing an engineering audience.