Effects of Energy Dissipation in the Sphere-Restricted Full Three-Body Problem

NASA Astrophysics Data System (ADS)

Gabriel, T. S. J.

Recently, the classical N-Body Problem has been adjusted to account for celestial bodies made of constituents of finite density. By imposing a minima on the achievable distance between particles, minimum energy resting states are allowed by the problem. The Full N-Body Problem allows for the dissipation of mechanical energy through surface-surface interactions via impacts or by way of tidal deformation. Barring exogeneous forces and allowing for the dissipation of energy, these systems have discrete, and sometimes multiple, minimum energy states for a given angular momentum. Building the dynamical framework of such finite density systems is a necessary process in outlining the evolution of rubble pile asteroids and other gravitational-granular systems such as protoplanetary discs, and potentially planetary rings, from a theoretical point of view. In all cases, resting states are expected to occur as a necessary step in the ongoing processes of solar system formation and evolution. Previous studies of this problem have been performed in the N=3 case where the bodies are indistinguishable spheres, with all possible relative equilibria and their stability having been identified as a function of the angular momentum of the system. These studies uncovered that at certain levels of angular momentum there exists two minimum energy states, a global and local minimum. Thus a question of interest is in which of these states a dissipative system would preferentially settle and the sensitivity of results to changes in dissipation parameters. Assuming equal-sized, perfectly-rigid bodies, this study investigates the dynamical evolution of three spheres under the influence of mutual gravity and impact mechanics as a function of dissipation parameters. A purpose-written, C-based, Hard Sphere Discrete Element Method code has been developed to integrate trajectories and resolve contact mechanics as grains evolve into minimum energy configurations. By testing many randomized initial conditions, statistics are measured regarding minimum energy states for a given angular momentum range. A trend in the Sphere-Restricted Full Three-Body Problem producing an end state of one configuration over another is found as a function of angular momentum and restitution.

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

Wing flapping with minimum energy. [minimize the drag for a bending moment at the wing root

NASA Technical Reports Server (NTRS)

Jones, R. T.

1980-01-01

For slow flapping motions it is found that the minimum energy loss occurs when the vortex wake moves as a rigid surface that rotates about the wing root - a condition analogous to that determined for a slow-turning propeller. The optimum circulation distribution determined by this condition differs from the elliptic distribution, showing a greater concentration of lift toward the tips. It appears that very high propulsive efficiencies are obtained by flapping.

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.

Comparison of Degrees of Potential-Energy-Surface Anharmonicity for Complexes and Clusters with Hydrogen Bonds

NASA Astrophysics Data System (ADS)

Kozlovskaya, E. N.; Doroshenko, I. Yu.; Pogorelov, V. E.; Vaskivskyi, Ye. V.; Pitsevich, G. A.

2018-01-01

Previously calculated multidimensional potential-energy surfaces of the MeOH monomer and dimer, water dimer, malonaldehyde, formic acid dimer, free pyridine-N-oxide/trichloroacetic acid complex, and protonated water dimer were analyzed. The corresponding harmonic potential-energy surfaces near the global minima were constructed for series of clusters and complexes with hydrogen bonds of different strengths based on the behavior of the calculated multidimensional potential-energy surfaces. This enabled the introduction of an obvious anharmonicity parameter for the calculated potential-energy surfaces. The anharmonicity parameter was analyzed as functions of the size of the analyzed area near the energy minimum, the number of points over which energies were compared, and the dimensionality of the solved vibrational problem. Anharmonicity parameters for potential-energy surfaces in complexes with strong, medium, and weak H-bonds were calculated under identical conditions. The obtained anharmonicity parameters were compared with the corresponding diagonal anharmonicity constants for stretching vibrations of the bridging protons and the lengths of the hydrogen bridges.

Method for using global optimization to the estimation of surface-consistent residual statics

DOEpatents

Reister, David B.; Barhen, Jacob; Oblow, Edward M.

2001-01-01

An efficient method for generating residual statics corrections to compensate for surface-consistent static time shifts in stacked seismic traces. The method includes a step of framing the residual static corrections as a global optimization problem in a parameter space. The method also includes decoupling the global optimization problem involving all seismic traces into several one-dimensional problems. The method further utilizes a Stochastic Pijavskij Tunneling search to eliminate regions in the parameter space where a global minimum is unlikely to exist so that the global minimum may be quickly discovered. The method finds the residual statics corrections by maximizing the total stack power. The stack power is a measure of seismic energy transferred from energy sources to receivers.

A new method for finding the minimum free energy pathway of ions and small molecule transportation through protein based on 3D-RISM theory and the string method

NASA Astrophysics Data System (ADS)

Yoshida, Norio

2018-05-01

A new method for finding the minimum free energy pathway (MFEP) of ions and small molecule transportation through a protein based on the three-dimensional reference interaction site model (3D-RISM) theory combined with the string method has been proposed. The 3D-RISM theory produces the distribution function, or the potential of mean force (PMF), for transporting substances around the given protein structures. By applying the string method to the PMF surface, one can readily determine the MFEP on the PMF surface. The method has been applied to consider the Na+ conduction pathway of channelrhodopsin as an example.

A theory of adhesion at a bimetallic interface - Overlap effects.

NASA Technical Reports Server (NTRS)

Ferrante, J.; Smith, J. R.

1973-01-01

A preliminary calculation of the chemical bonding adhesive interaction between metal surfaces is provided. In this first theory the Hohenberg and Kohn formalism is used to give the bimetallic adhesive binding energy versus separation. The close-packed planes of Al, Mg, and Zn are considered. The effect of simple overlap of the metal-vacuum distributions is determined. The importance of registry between contact surfaces is ascertained. A minimum in the binding energy curve is exhibited for all combinations. The theoretical predictions agree with trends in bond strengths taken from available experimental data. An insight into the mechanisms involved in metallic transfer is given. The relationship between adhesive energies, cohesive energies, and surface energies is discussed.

Energy balance in high-quality cutting of steel by fiber and CO2 lasers

NASA Astrophysics Data System (ADS)

Fomin, V. M.; Golyshev, A. A.; Orishich, A. M.; Shulyat'ev, V. B.

2017-03-01

The energy balance of laser cutting of low-carbon and stainless steel sheets with the minimum roughness of the cut surface is experimentally studied. Experimental data obtained in wide ranges of cutting parameters are generalized with the use of dimensionless parameters (Peclet number and absorbed laser energy). It is discovered for the first time that the minimum roughness is ensured at a certain value of energy per unit volume of the melt (approximately 26 J/mm3), regardless of the gas type (oxygen or nitrogen) and laser type (fiber laser with a wavelength of 1.07 μm or CO2 laser with a wavelength of 10.6 μm).

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

The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

DOE PAGES

Theis, Daniel; Ivanic, Joseph; Windus, Theresa L.; ...

2016-03-10

The metastable ring structure of the ozone 1 1A 1 ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two 1A 1 states. In the present work, valence correlated energies of the 1 1A 1 state and the 2 1A 1 state were calculated at the 1 1A 1 open minimum, the 1 1A 1 ring minimum, themore » transition state between these two minima, the minimum of the 2 1A 1 state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of CorrelationEnergy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 11A1 state, the present calculations yield the estimates of (ring minimum—open minimum) ~45–50 mh and (transition state—open minimum) ~85–90 mh. For the (2 1A 1– 1A 1) excitation energy, the estimate of ~130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the transition state, the difference (2 1A 1– 1A 1) is found to be between 1 and 10 mh. The geometry of the transition state on the 11A1 surface and that of the minimum on the 2 1A 1 surface nearly coincide. More accurate predictions of the energydifferences also require CI expansions to at least sextuple excitations with respect to the valence space. Furthermore, for every wave function considered, the omission of the correlations of the 2s oxygen orbitals, which is a widely used approximation, was found to cause errors of about ±10 mh with respect to the energy differences.« less

The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

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

Theis, Daniel; Ivanic, Joseph; Windus, Theresa L.

The metastable ring structure of the ozone 1 1A 1 ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two 1A 1 states. In the present work, valence correlated energies of the 1 1A 1 state and the 2 1A 1 state were calculated at the 1 1A 1 open minimum, the 1 1A 1 ring minimum, themore » transition state between these two minima, the minimum of the 2 1A 1 state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of CorrelationEnergy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 11A1 state, the present calculations yield the estimates of (ring minimum—open minimum) ~45–50 mh and (transition state—open minimum) ~85–90 mh. For the (2 1A 1– 1A 1) excitation energy, the estimate of ~130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the transition state, the difference (2 1A 1– 1A 1) is found to be between 1 and 10 mh. The geometry of the transition state on the 11A1 surface and that of the minimum on the 2 1A 1 surface nearly coincide. More accurate predictions of the energydifferences also require CI expansions to at least sextuple excitations with respect to the valence space. Furthermore, for every wave function considered, the omission of the correlations of the 2s oxygen orbitals, which is a widely used approximation, was found to cause errors of about ±10 mh with respect to the energy differences.« less

Multistate metadynamics for automatic exploration of conical intersections

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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.

The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

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

Theis, Daniel; Windus, Theresa L.; Ruedenberg, Klaus

The metastable ring structure of the ozone 1{sup 1}A{sub 1} ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two {sup 1}A{sub 1} states. In the present work, valence correlated energies of the 1{sup 1}A{sub 1} state and the 2{sup 1}A{sub 1} state were calculated at the 1{sup 1}A{sub 1} open minimum, the 1{sup 1}A{sub 1} ring minimum,more » the transition state between these two minima, the minimum of the 2{sup 1}A{sub 1} state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of Correlation Energy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 1{sup 1}A{sub 1} state, the present calculations yield the estimates of (ring minimum—open minimum) ∼45–50 mh and (transition state—open minimum) ∼85–90 mh. For the (2{sup 1}A{sub 1}–{sup 1}A{sub 1}) excitation energy, the estimate of ∼130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the transition state, the difference (2{sup 1}A{sub 1}–{sup 1}A{sub 1}) is found to be between 1 and 10 mh. The geometry of the transition state on the 1{sup 1}A{sub 1} surface and that of the minimum on the 2{sup 1}A{sub 1} surface nearly coincide. More accurate predictions of the energy differences also require CI expansions to at least sextuple excitations with respect to the valence space. For every wave function considered, the omission of the correlations of the 2s oxygen orbitals, which is a widely used approximation, was found to cause errors of about ±10 mh with respect to the energy differences.« less

MEPSA: minimum energy pathway analysis for energy landscapes.

PubMed

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

2015-12-01

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

The surface energy of water: functional implications of hexagonal/cuboidal transformations in the surface arrays.

PubMed

Widdas, W F

2006-10-30

Hyde's scientific book The Language of Shape has emphasized the importance of minimum surfaces in the structure of biological membranes. Minimum surfaces can be visualized as the property which brings many droplets of liquids to spherical bubbles, since a sphere has the minimum surface to volume ratio. Thus, a sphere with a surface of 4pir2 and volume of 4/3pir3 has a surface to volume ratio of 3/r, that is, the ratio is dependent upon the reciprocal of the radius. The chemistry of water as dihydrides of the electronegative element oxygen is fundamentally dependent upon its polar properties and particularly the delta positive charges on the hydrogen atoms and the double delta negative charge on the larger oxygen atom, which from its mass (16 Da) is regarded as the centre of the water molecules. The cohesion of water as a liquid or as semi-crystal like structures in the surface depends upon electrostatic forces that are comparable in strength to covalent bonds. This review discusses the functional implications of some unexpected properties which have been evinced by model building and illustrated as a Poster in the 4th World Congress of Cellular and Molecular Biology.

Evaluating the Sonic Layer Depth Relative to the Mixed Layer Depth

DTIC Science & Technology

2008-07-24

upper ocean to trap acoustic energy in a surface duct while MLD characterizes upper ocean mixing. The SLD is computed from temperature and salinity...and compared over the annual cycle. The SLD characterizes the potential of the upper ocean to trap acoustic energy in a surface duct while MLD...exists a tropical cyclone formation [e.g., Mao et al., 2000], to Minimum acoustic Cutoff Frequency (MCF) above which phytoplankton bloom critical depth

The energy requirements of an aircraft triggered discharge

NASA Astrophysics Data System (ADS)

Bicknell, J. A.; Shelton, R. W.

The corona produced at aircraft surfaces requires an energy input before the corona can develop into a high current discharge and, thus, a possible lightning stroke. This energy must be drawn from the space charge field of the thundercloud and, since this is of low density, the unique propagation characteristics of positive corona streamers may be important. Estimates of the energy made available by the propagation are compared with laboratory measurements of the minimum energy input required to trigger a breakdown. The comparison indicates a minimum streamer range for breakdown of several tens of meters. Also estimated is the energy released as a consequence of streamer-hydrometer interactions; this is shown to be significant so that breakdown could depend upon the precipitation rate within the cloud. Inhibiting streamer production may therefore provide an aircraft with a degree of corona protection.

Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

NASA Technical Reports Server (NTRS)

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

1994-01-01

Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

Energy Requirements of Hydrogen-utilizing Microbes: A Boundary Condition for Subsurface Life

NASA Technical Reports Server (NTRS)

Hoehler, Tori M.; Alperin, Marc J.; Albert, Daniel B.; Martens, Christopher S.

2003-01-01

Microbial ecosystems based on the energy supplied by water-rock chemistry carry particular significance in the context of geo- and astrobiology. With no direct dependence on solar energy, lithotrophic microbes could conceivably penetrate a planetary crust to a depth limited only by temperature or pressure constraints (several kilometers or more). The deep lithospheric habitat is thereby potentially much greater in volume than its surface counterpart, and in addition offers a stable refuge against inhospitable surface conditions related to climatic or atmospheric evolution (e.g., Mars) or even high-energy impacts (e.g., early in Earth's history). The possibilities for a deep microbial biosphere are, however, greatly constrained by life s need to obtain energy at a certain minimum rate (the maintenance energy requirement) and of a certain minimum magnitude (the energy quantum requirement). The mere existence of these requirements implies that a significant fraction of the chemical free energy available in the subsurface environment cannot be exploited by life. Similar limits may also apply to the usefulness of light energy at very low intensities or long wavelengths. Quantification of these minimum energy requirements in terrestrial microbial ecosystems will help to establish a criterion of energetic habitability that can significantly constrain the prospects for life in Earth's subsurface, or on other bodies in the solar system. Our early work has focused on quantifying the biological energy quantum requirement for methanogenic archaea, as representatives of a plausible subsurface metabolism, in anoxic sediments (where energy availability is among the most limiting factors in microbial population growth). In both field and laboratory experiments utilizing these sediments, methanogens retain a remarkably consistent free energy intake, in the face of fluctuating environmental conditions that affect energy availability. The energy yields apparently required by methanogens in these sediment systems for sustained metabolism are about half that previously thought necessary. Lowered energy requirements would imply that a correspondingly greater proportion of the planetary subsurface could represent viable habitat for microorganisms.

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.

Preferred orientation of albumin adsorption on a hydrophilic surface from molecular simulation.

PubMed

Hsu, Hao-Jen; Sheu, Sheh-Yi; Tsay, Ruey-Yug

2008-12-01

In general, non-specific protein adsorption follows a two-step procedure, i.e. first adsorption onto a surface in native form, and a subsequent conformational change on the surface. In order to predict the subsequent conformational change, it is important to determine the preferred orientation of an adsorbed protein in the first step of the adsorption. In this work, a method based on finding the global minimum of the interaction potential energy of an adsorbed protein has been developed to delineate the preferred orientations for the adsorption of human serum albumin (HSA) on a model surface with a hydrophilic self-assembled monolayer (SAM). For computational efficiency, solvation effects were greatly simplified by only including the dampening of electrostatic effects while neglecting contributions due to the competition of water molecules for the functional groups on the surface. A contour map obtained by systematic rotation of a molecule in conjunction with perpendicular motion to the surface gives the minimum interaction energy of the adsorbed molecule at various adsorption orientations. Simulation results show that for an -OH terminated SAM surface, a "back-on" orientation of HSA is the preferred orientation. The projection area of this adsorption orientation corresponds with the "triangular-side-on" adsorption of a heart shaped HSA molecule. The method proposed herein is able to provide results which are consistent with those predicted by Monte Carlo (MC) simulations with a substantially less computing cost. The high computing efficiency of the current method makes it possible to be implemented as a design tool for the control of protein adsorption on surfaces; however, before this can be fully realized, these methods must be further developed to enable interaction free energy to be calculated in place of potential energy, along with a more realistic representation of solvation effects.

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

NASA Astrophysics Data System (ADS)

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

1993-11-01

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

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

PubMed Central

2012-01-01

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

Unique features of laterally aligned GeSi nanowires self-assembled on the vicinal Si (001) surface misoriented toward the [100] direction

NASA Astrophysics Data System (ADS)

Zhou, Tong; Vastola, Guglielmo; Zhang, Yong-Wei; Ren, Qijun; Fan, Yongliang; Zhong, Zhenyang

2015-03-01

We demonstrate laterally aligned and catalyst-free GeSi nanowires (NWs) via self-assembly of Ge on miscut Si (001) substrates toward the [100] direction by an angle θ (θ < 11°). The NWs are bordered by (001) and (105) facets, which are thermodynamically stable. By tuning the miscut angle θ, the NW height can be easily modulated with a nearly constant width. The thickness of the wetting layer beneath the NWs also shows a peculiar behavior with a minimum at around 6°. An analytical model, considering the variation of both the surface energy and the strain energy of the epilayer on vicinal surfaces with the miscut angle and layer thickness, shows good overall agreement with the experimental results. It discloses that both the surface energy and stain energy of the epilayer on vicinal surfaces can be considerably affected in the same trend by the surface steps. Our results not only shed new light on the growth mechanism during heteroepitaxial growth, but also pave a prominent way to fabricate and meanwhile modulate laterally aligned and dislocation-free NWs.We demonstrate laterally aligned and catalyst-free GeSi nanowires (NWs) via self-assembly of Ge on miscut Si (001) substrates toward the [100] direction by an angle θ (θ < 11°). The NWs are bordered by (001) and (105) facets, which are thermodynamically stable. By tuning the miscut angle θ, the NW height can be easily modulated with a nearly constant width. The thickness of the wetting layer beneath the NWs also shows a peculiar behavior with a minimum at around 6°. An analytical model, considering the variation of both the surface energy and the strain energy of the epilayer on vicinal surfaces with the miscut angle and layer thickness, shows good overall agreement with the experimental results. It discloses that both the surface energy and stain energy of the epilayer on vicinal surfaces can be considerably affected in the same trend by the surface steps. Our results not only shed new light on the growth mechanism during heteroepitaxial growth, but also pave a prominent way to fabricate and meanwhile modulate laterally aligned and dislocation-free NWs. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr07433e

Reactive Resonances in N+N2 Exchange Reaction

NASA Technical Reports Server (NTRS)

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

2003-01-01

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

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.

A contact mechanics model for ankle implants with inclusion of surface roughness effects

NASA Astrophysics Data System (ADS)

Hodaei, M.; Farhang, K.; Maani, N.

2014-02-01

Total ankle replacement is recognized as one of the best procedures to treat painful arthritic ankles. Even though this method can relieve patients from pain and reproduce the physiological functions of the ankle, an improper design can cause an excessive amount of metal debris due to wear, causing toxicity in implant recipient. This paper develops a contact model to treat the interaction of tibia and talus implants in an ankle joint. The contact model describes the interaction of implant rough surfaces including both elastic and plastic deformations. In the model, the tibia and the talus surfaces are viewed as macroscopically conforming cylinders or conforming multi-cylinders containing micrometre-scale roughness. The derived equations relate contact force on the implant and the minimum mean surface separation of the rough surfaces. The force is expressed as a statistical integral function of asperity heights over the possible region of interaction of the roughness of the tibia and the talus implant surfaces. A closed-form approximate equation relating contact force and minimum separation is used to obtain energy loss per cycle in a load-unload sequence applied to the implant. In this way implant surface statistics are related to energy loss in the implant that is responsible for internal void formation and subsequent wear and its harmful toxicity to the implant recipient.

Taboo search by successive confinement: Surveying a potential energy surface

NASA Astrophysics Data System (ADS)

Chekmarev, Sergei F.

2001-09-01

A taboo search for minima on a potential energy surface (PES) is performed by means of confinement molecular dynamics: the molecular dynamics trajectory of the system is successively confined to various basins on the PES that have not been sampled yet. The approach is illustrated for a 13-atom Lennard-Jones cluster. It is shown that the taboo search radically accelerates the process of surveying the PES, with the probability of finding a new minimum defined by a propagating Fermi-like distribution.

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

PubMed

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

2017-04-11

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

Adhesive Viscoelastic Response to Surfaces with Tailored Surface Chemistry

DTIC Science & Technology

2008-12-01

represents the minimum energy where failure occurs. This term (measured at low rates and high temperatures to minimize viscoelastic effects ) is...temperature effects described by Williams-Landel-Ferry (WLF) behavior. In this work, we present initial attempts to correlate interfacial bonding and...either 3-methacryloxypropyltrimethoxysilane 97% (MPS, Avocado Research Chemicals Ltd) or n- propyltrimethoxysilane (PTMO, Degussa Corporation). Each

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

A strategy to find minimal energy nanocluster structures.

PubMed

Rogan, José; Varas, Alejandro; Valdivia, Juan Alejandro; Kiwi, Miguel

2013-11-05

An unbiased strategy to search for the global and local minimal energy structures of free standing nanoclusters is presented. Our objectives are twofold: to find a diverse set of low lying local minima, as well as the global minimum. To do so, we use massively the fast inertial relaxation engine algorithm as an efficient local minimizer. This procedure turns out to be quite efficient to reach the global minimum, and also most of the local minima. We test the method with the Lennard-Jones (LJ) potential, for which an abundant literature does exist, and obtain novel results, which include a new local minimum for LJ13 , 10 new local minima for LJ14 , and thousands of new local minima for 15≤N≤65. Insights on how to choose the initial configurations, analyzing the effectiveness of the method in reaching low-energy structures, including the global minimum, are developed as a function of the number of atoms of the cluster. Also, a novel characterization of the potential energy surface, analyzing properties of the local minima basins, is provided. The procedure constitutes a promising tool to generate a diverse set of cluster conformations, both two- and three-dimensional, that can be used as an input for refinement by means of ab initio methods. Copyright © 2013 Wiley Periodicals, Inc.

Pre-main Sequence Evolution and the Hydrogen-Burning Minimum Mass

NASA Astrophysics Data System (ADS)

Nakano, Takenori

There is a lower limit to the mass of the main-sequence stars (the hydrogen-burning minimum mass) below which the stars cannot replenish the energy lost from their surfaces with the energy released by the hydrogen burning in their cores. This is caused by the electron degeneracy in the stars which suppresses the increase of the central temperature with contraction. To find out the lower limit we need the accurate knowledge of the pre-main sequence evolution of very low-mass stars in which the effect of electron degeneracy is important. We review how Hayashi and Nakano (1963) carried out the first determination of this limit.

Exploiting Free-Energy Minima to Design Novel EphA2 Protein-Protein Antagonists: From Simulation to Experiment and Return.

PubMed

Russo, Simonetta; Callegari, Donatella; Incerti, Matteo; Pala, Daniele; Giorgio, Carmine; Brunetti, Jlenia; Bracci, Luisa; Vicini, Paola; Barocelli, Elisabetta; Capoferri, Luigi; Rivara, Silvia; Tognolini, Massimiliano; Mor, Marco; Lodola, Alessio

2016-06-06

The free-energy surface (FES) of protein-ligand binding contains information useful for drug design. Here we show how to exploit a free-energy minimum of a protein-ligand complex identified by metadynamics simulations to design a new EphA2 antagonist with improved inhibitory potency. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

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

NASA Astrophysics Data System (ADS)

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

2008-12-01

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

Surface Brillouin scattering study of the surface excitations in amorphous silicon layers produced by ion bombardment

NASA Astrophysics Data System (ADS)

Zhang, X.; Comins, J. D.; Every, A. G.; Stoddart, P. R.; Pang, W.; Derry, T. E.

1998-11-01

Thin amorphous silicon layers on crystalline silicon substrates have been produced by argon-ion bombardment of (001) silicon surfaces. Thermally induced surface excitations characteristic of this example of a soft-on-hard system have been investigated by surface Brillouin scattering (SBS) as a function of scattering-angle and amorphous-layer thickness. At large scattering angles or for sufficiently large layer thickness, a second peak is present in the SBS spectrum near the low-energy threshold for the continuum of bulk excitations of the system. The measured spectra are analyzed on the basis of surface elastodynamic Green's functions, which successfully simulate their detailed appearance and identify the second peak as either a Sezawa wave (true surface wave) or a pseudo-Sezawa wave (attenuated surface wave) depending on the scattering parameters. The attributes of the pseudo-Sezawa wave are described; these include its asymmetrical line shape and variation in intensity with k∥d (the product of the surface excitation wave vector and the layer thickness), and its emergence as the Sezawa wave from the low-energy side of the Lamb shoulder at a critical value of k∥d. Furthermore, the behavior of a pronounced minimum in the Lamb shoulder near the longitudinal wave threshold observed in the experiments is reported and is found to be in good agreement with the calculated spectra. The elastic constants of the amorphous silicon layer are determined from the velocity dispersion of the Rayleigh surface acoustic wave and the minimum in the Lamb shoulder.

Early stages of Cs adsorption mechanism for GaAs nanowire surface

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Surface engineering of zirconium particles by molecular layer deposition: Significantly enhanced electrostatic safety at minimum loss of the energy density

NASA Astrophysics Data System (ADS)

Qin, Lijun; Yan, Ning; Hao, Haixia; An, Ting; Zhao, Fengqi; Feng, Hao

2018-04-01

Because of its high volumetric heat of oxidation, Zr powder is a promising high energy fuel/additive for rocket propellants. However, the application of Zr powder is restricted by its ultra-high electrostatic discharge sensitivity, which poses great hazards for handling, transportation and utilization of this material. By performing molecular layer deposition of polyimide using 1,2,4,5-benzenetetracarboxylic anhydride and ethylenediamine as the precursors, Zr particles can be uniformly encapsulated by thin layers of the polymer. The thicknesses of the encapsulation layers can be precisely controlled by adjusting the number of deposition cycle. High temperature annealing converts the polymer layer into a carbon coating. Results of thermal analyses reveal that the polymer or carbon coatings have little negative effect on the energy release process of the Zr powder. By varying the thickness of the polyimide or carbon coating, electrostatic discharge sensitivity of the Zr powder can be tuned in a wide range and its uncontrolled ignition hazard can be virtually eliminated. This research demonstrates the great potential of molecular layer deposition in effectively modifying the surface properties of highly reactive metal based energetic materials with minimum sacrifices of their energy densities.

Quantized evaporation from liquid helium

NASA Astrophysics Data System (ADS)

Baird, M. J.; Hope, F. R.; Wyatt, A. F. G.

1983-07-01

The atomic-level kinetics of evaporation from a liquid surface are investigated experimentally for the case of liquid He-4. A pulse of phonons was injected by a submerged thin-film heater into purified He-4 (cooled to less than about 0.1 K) and collimated into a beam directed at the liquid surface; the atoms liberated at the surface were detected by a bolometer. The energy of the incident phonon and the kinetic energy of the liberated atom were calculated by determining the group velocity (from the minimum time elapsed between the beginning of the heater pulse and the arrival of the leading edge of the signal) and combining it with neutron-measured excitation dispersion data. Measurements were also made with a mixture of He-3 and He-4. The results are shown to be in good agreement with theoretical predictions of the phonon-induced quantum evaporation of surface atoms: the energy of the phonon is divided between the kinetic energy of the liberated atom and the energy required to overcome the binding forces.

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).

Shielded resistive electromagnets of arbitrary surface geometry using the boundary element method and a minimum energy constraint.

PubMed

Harris, Chad T; Haw, Dustin W; Handler, William B; Chronik, Blaine A

2013-09-01

Eddy currents are generated in MR by the use of rapidly switched electromagnets, resulting in time varying and spatially varying magnetic fields that must be either minimized or corrected. This problem is further complicated when non-cylindrical insert magnets are used for specialized applications. Interruption of the coupling between an insert coil and the MR system is typically accomplished using active magnetic shielding. A new method of actively shielding insert gradient and shim coils of any surface geometry by use of the boundary element method for coil design with a minimum energy constraint is presented. This method was applied to shield x- and z-gradient coils for two separate cases: a traditional cylindrical primary gradient with cylindrical shield and, to demonstrate its versatility in surface geometry, the same cylindrical primary gradients with a rectangular box-shaped shield. For the cylindrical case this method produced shields that agreed with analytic solutions. For the second case, the rectangular box-shaped shields demonstrated very good shielding characteristics despite having a different geometry than the primary coils. Copyright © 2013 Elsevier Inc. All rights reserved.

Communication: A new ab initio potential energy surface for HCl-H2O, diffusion Monte Carlo calculations of D0 and a delocalized zero-point wavefunction.

PubMed

Mancini, John S; Bowman, Joel M

2013-03-28

We report a global, full-dimensional, ab initio potential energy surface describing the HCl-H2O dimer. The potential is constructed from a permutationally invariant fit, using Morse-like variables, to over 44,000 CCSD(T)-F12b∕aug-cc-pVTZ energies. The surface describes the complex and dissociated monomers with a total RMS fitting error of 24 cm(-1). The normal modes of the minima, low-energy saddle point and separated monomers, the double minimum isomerization pathway and electronic dissociation energy are accurately described by the surface. Rigorous quantum mechanical diffusion Monte Carlo (DMC) calculations are performed to determine the zero-point energy and wavefunction of the complex and the separated fragments. The calculated zero-point energies together with a De value calculated from CCSD(T) with a complete basis set extrapolation gives a D0 value of 1348 ± 3 cm(-1), in good agreement with the recent experimentally reported value of 1334 ± 10 cm(-1) [B. E. Casterline, A. K. Mollner, L. C. Ch'ng, and H. Reisler, J. Phys. Chem. A 114, 9774 (2010)]. Examination of the DMC wavefunction allows for confident characterization of the zero-point geometry to be dominant at the C(2v) double-well saddle point and not the C(s) global minimum. Additional support for the delocalized zero-point geometry is given by numerical solutions to the 1D Schrödinger equation along the imaginary-frequency out-of-plane bending mode, where the zero-point energy is calculated to be 52 cm(-1) above the isomerization barrier. The D0 of the fully deuterated isotopologue is calculated to be 1476 ± 3 cm(-1), which we hope will stand as a benchmark for future experimental work.

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

NASA Astrophysics Data System (ADS)

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

2015-06-01

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

Fluorinated silica microchannel surfaces

DOEpatents

Kirby, Brian J.; Shepodd, Timothy Jon

2005-03-15

A method for surface modification of microchannels and capillaries. The method produces a chemically inert surface having a lowered surface free energy and improved frictional properties by attaching a fluorinated alkane group to the surface. The coating is produced by hydrolysis of a silane agent that is functionalized with either alkoxy or chloro ligands and an uncharged C.sub.3 -C.sub.10 fluorinated alkane chain. It has been found that the extent of surface coverage can be controlled by controlling the contact time from a minimum of about 2 minutes to a maximum of 120 minutes for complete surface coverage.

A Study of the World’s Naval Surface-to-Air Missile Defense Systems.

DTIC Science & Technology

1984-12-01

in various installations to foreign radars, such as the Contraves SeaHunter, SanGiogio NA9. A light- weight , three-round launcher (based on the short... Losses . . . . . . . . . . . . . . 22 7- B. MINIMUM SIGNAL DETECTION . . . . . . . . . . . 22 1. Noise Figure F ......... ..... 25 2. Minimum Signal-to...idealized radar equation becomes Pr 4>, 2 (2. 11) a, 4 2. S Losses There are many sources of power loss in the echo, and these losses reduce the energy of

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.

Minimum free-energy paths for the self-organization of polymer brushes.

PubMed

Gleria, Ignacio; Mocskos, Esteban; Tagliazucchi, Mario

2017-03-22

A methodology to calculate minimum free-energy paths based on the combination of a molecular theory and the improved string method is introduced and applied to study the self-organization of polymer brushes under poor solvent conditions. Polymer brushes in a poor solvent cannot undergo macroscopic phase separation due to the physical constraint imposed by the grafting points; therefore, they microphase separate forming aggregates. Under some conditions, the theory predicts that the homogeneous brush and the aggregates can exist as two different minima of the free energy. The theoretical methodology introduced in this work allows us to predict the minimum free-energy path connecting these two minima as well as the morphology of the system along the path. It is shown that the transition between the homogeneous brush and the aggregates may involve a free-energy barrier or be barrierless depending on the relative stability of the two morphologies and the chain length and grafting density of the polymer. In the case where a free-energy barrier exists, one of the morphologies is a metastable structure and, therefore, the properties of the brush as the quality of the solvent is cycled are expected to display hysteresis. The theory is also applied to study the adhesion/deadhesion transition between two opposing surfaces modified by identical polymer brushes and it is shown that this process may also require surpassing a free-energy barrier.

JPL Experience with the Mars Pathfinder, Mission Simulation Battery

NASA Technical Reports Server (NTRS)

Perrone, Dave; Ewell, Richard

1997-01-01

A summary of the Mars Pathfinder Battery is given. The battery survived 47 days at 25 deg. C; it survived a 7 month stand at 10 to -5 deg. C; it met and exceeded 40 ampere-hour capacity for EDL; it met the 30 cycle minimum for Mars surface operation; and the project power profile for MArs surface operation does not yield energy balance.

Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

NASA Technical Reports Server (NTRS)

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

1994-01-01

Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

Electron acceleration by surface plasma waves in double metal surface structure

NASA Astrophysics Data System (ADS)

Liu, C. S.; Kumar, Gagan; Singh, D. B.; Tripathi, V. K.

2007-12-01

Two parallel metal sheets, separated by a vacuum region, support a surface plasma wave whose amplitude is maximum on the two parallel interfaces and minimum in the middle. This mode can be excited by a laser using a glass prism. An electron beam launched into the middle region experiences a longitudinal ponderomotive force due to the surface plasma wave and gets accelerated to velocities of the order of phase velocity of the surface wave. The scheme is viable to achieve beams of tens of keV energy. In the case of a surface plasma wave excited on a single metal-vacuum interface, the field gradient normal to the interface pushes the electrons away from the high field region, limiting the acceleration process. The acceleration energy thus achieved is in agreement with the experimental observations.

Modified energetics and growth kinetics on H-terminated GaAs (110)

NASA Astrophysics Data System (ADS)

Galiana, B.; Benedicto, M.; Díez-Merino, L.; Lorbek, S.; Hlawacek, G.; Teichert, C.; Tejedor, P.

2013-10-01

Atomic hydrogen modification of the surface energy of GaAs (110) epilayers, grown at high temperatures from molecular beams of Ga and As4, has been investigated by friction force microscopy (FFM). The reduction of the friction force observed with longer exposures to the H beam has been correlated with the lowering of the surface energy originated by the progressive de-relaxation of the GaAs (110) surface occurring upon H chemisorption. Our results indicate that the H-terminated GaAs (110) epilayers are more stable than the As-stabilized ones, with the minimum surface energy value of 31 meV/Å2 measured for the fully hydrogenated surface. A significant reduction of the Ga diffusion length on the H-terminated surface irrespective of H coverage has been calculated from the FFM data, consistent with the layer-by-layer growth mode and the greater As incorporation coefficient determined from real-time reflection high-energy electron diffraction studies. Arsenic incorporation through direct dissociative chemisorption of single As4 molecules mediated by H on the GaAs (110) surface has been proposed as the most likely explanation for the changes in surface kinetics observed.

The impact of surface area, volume, curvature, and Lennard-Jones potential to solvation modeling.

PubMed

Nguyen, Duc D; Wei, Guo-Wei

2017-01-05

This article explores the impact of surface area, volume, curvature, and Lennard-Jones (LJ) potential on solvation free energy predictions. Rigidity surfaces are utilized to generate robust analytical expressions for maximum, minimum, mean, and Gaussian curvatures of solvent-solute interfaces, and define a generalized Poisson-Boltzmann (GPB) equation with a smooth dielectric profile. Extensive correlation analysis is performed to examine the linear dependence of surface area, surface enclosed volume, maximum curvature, minimum curvature, mean curvature, and Gaussian curvature for solvation modeling. It is found that surface area and surfaces enclosed volumes are highly correlated to each other's, and poorly correlated to various curvatures for six test sets of molecules. Different curvatures are weakly correlated to each other for six test sets of molecules, but are strongly correlated to each other within each test set of molecules. Based on correlation analysis, we construct twenty six nontrivial nonpolar solvation models. Our numerical results reveal that the LJ potential plays a vital role in nonpolar solvation modeling, especially for molecules involving strong van der Waals interactions. It is found that curvatures are at least as important as surface area or surface enclosed volume in nonpolar solvation modeling. In conjugation with the GPB model, various curvature-based nonpolar solvation models are shown to offer some of the best solvation free energy predictions for a wide range of test sets. For example, root mean square errors from a model constituting surface area, volume, mean curvature, and LJ potential are less than 0.42 kcal/mol for all test sets. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

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.

Origins of Fermi-level pinning on GaN and InN polar and nonpolar surfaces

NASA Astrophysics Data System (ADS)

Segev, D.; Van de Walle, C. G.

2006-10-01

Using band structure and total energy methods, we study the atomic and electronic structures of the polar (+c and - c plane) and nonpolar (a and m plane) surfaces of GaN and InN. We identify two distinct microscopic origins for Fermi-level pinning on GaN and InN, depending on surface stoichiometry and surface polarity. At moderate Ga/N ratios unoccupied gallium dangling bonds pin the Fermi level on n-type GaN at 0.5 0.7 eV below the conduction-band minimum. Under highly Ga-rich conditions metallic Ga adlayers lead to Fermi-level pinning at 1.8 eV above the valence-band maximum. We also explain the source of the intrinsic electron accumulation that has been universally observed on polar InN surfaces. It is caused by In-In bonds leading to occupied surface states above the conduction-band minimum. We predict that such a charge accumulation will be absent on the nonpolar surfaces of InN, when prepared under specific conditions.

Diffusion of hydrogen into and through γ-iron by density functional theory

NASA Astrophysics Data System (ADS)

Chohan, Urslaan K.; Koehler, Sven P. K.; Jimenez-Melero, Enrique

2018-06-01

This study is concerned with the early stages of hydrogen embrittlement on an atomistic scale. We employed density functional theory to investigate hydrogen diffusion through the (100), (110) and (111) surfaces of γ-Fe. The preferred adsorption sites and respective energies for hydrogen adsorption were established for each plane, as well as a minimum energy pathway for diffusion. The H atoms adsorb on the (100), (110) and (111) surfaces with energies of ∼4.06 eV, ∼3.92 eV and ∼4.05 eV, respectively. The barriers for bulk-like diffusion for the (100), (110) and (111) surfaces are ∼0.6 eV, ∼0.5 eV and ∼0.7 eV, respectively. We compared these calculated barriers with previously obtained experimental data in an Arrhenius plot, which indicates good agreement between experimentally measured and theoretically predicted activation energies. Texturing austenitic steels such that the (111) surfaces of grains are preferentially exposed at the cleavage planes may be a possibility to reduce hydrogen embrittlement.

Surface-enhanced Raman spectroscopy of hexabenzobenzene, C24H12, an analogue of a graphene nanostructure

NASA Astrophysics Data System (ADS)

Owens, Frank J.

2018-05-01

While large scale fabrication of graphene nanoribbons remains a challenge, there exist materials which can be fabricated in quantities such as hexabenzobenzene,HBZB, (C24H12) and which have a two-dimensional (2D) carbon structure similar to graphene nanostructures. Using a 632 nm laser, no Raman spectra could be obtained from the solid material because of a strong luminescence produced by the laser. However, surface-enhanced Raman spectroscopy enabled the measurement of some of the Raman active modes. The G and D modes, which are characteristic fingerprints of a 2D graphene structure, were observed at 1331 and 1600 cm-1, respectively. Density functional theory at the B3LYP/6-31G* level was used to calculate the minimum energy structure and the Raman active vibrational frequencies of HBZB. The calculated minimum energy structure was 2D having D6h symmetry in agreement with the experimental structure in the liquid phase. The calculated frequencies were in good agreement with the measured values.

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

PubMed

Kim, Eunae; Jang, Soonmin; Pak, Youngshang

2007-10-14

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

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.

The reversibility of virus attachment to mineral surfaces

USGS Publications Warehouse

Loveland, J.P.; Ryan, J.N.; Amy, G.L.; Harvey, R.W.

1996-01-01

Virus transport through groundwater is limited by attachment to mineral surfaces and inactivation. Current virus transport models do not consider the implications of the reversibility of virus attachment to minerals. To explore the reversibility of virus attachment to mineral surfaces, we attached PRD1, a bacteriophage considered to be a good model of enteric viruses, to quartz and ferric oxyhydroxide-coated quartz surfaces over a range of pH values in equilibrium 'static columns'. Following attachment, we detached the viruses by replacing the pore solution with solutions of equal and higher pH. The extent of virus attachment followed an attachment 'edge' that occurred at a pH value about 2.5-3.5 pH units above the pH(IEP) of the mineral surfaces. Viruses attached below this edge were irreversibly attached until the pH of the detachment solution exceeded the pH value of the attachment edge. Viruses attached above this edge were reversibly attached. Derjaguin-Landau-Verwey-Overbeek (DEVO) potential energy calculations showed that the attachment edge occurred at the pH at which the potential energy of the primary minimum was near zero, implying that the position of the primary minimum (attractive or repulsive) controlled the equilibrium distribution of the viruses. The results suggest that the reversibility of virus attachment must be considered in virus transport models for accurate predictions of virus travel time.

Spectroscopic determination of the intermolecular potential energy surface for Ar-NH3

NASA Astrophysics Data System (ADS)

Schmuttenmaer, C. A.; Cohen, R. C.; Saykally, R. J.

1994-07-01

The three-dimensional intermolecular potential energy surface (IPS) for Ar-NH3 has been determined from a least-squares fit to 61 far infrared and microwave vibration-rotation-tunneling (VRT) measurements and to temperature-dependent second virial coefficients. The three intermolecular coordinates (R,θ,φ) are treated without invoking any approximations regarding their separability, and the NH3 inversion-tunneling motion is included adiabatically. A surface with 13 variable parameters has been optimized to accurately reproduce the spectroscopic observables, using the collocation method to treat the coupled multidimensional dynamics within a scattering formalism. Anisotropy in the IPS is found to significantly mix the free rotor basis functions. The 149.6 cm-1 global minimum on this surface occurs with the NH3 symmetry axis nearly perpendicular to the van der Waals bond axis (θ=96.6°), at a center-of-mass separation of 3.57 Å, and with the Ar atom midway between two of the NH3 hydrogen atoms (φ=60°). The position of the global minimum is very different from the center-of-mass distance extracted from microwave spectroscopic studies. Long-range (R≳3.8 Å) attractive interactions are greatest when either a N-H bond or the NH3 lone pair is directed toward the argon. Comparisons with ab initio surfaces for this molecule as well as the experimentally determined IPS for Ar-H2O are presented.

Mars surface radiation exposure for solar maximum conditions and 1989 solar proton events

NASA Technical Reports Server (NTRS)

Simonsen, Lisa C.; Nealy, John E.

1992-01-01

The Langley heavy-ion/nucleon transport code, HZETRN, and the high-energy nucleon transport code, BRYNTRN, are used to predict the propagation of galactic cosmic rays (GCR's) and solar flare protons through the carbon dioxide atmosphere of Mars. Particle fluences and the resulting doses are estimated on the surface of Mars for GCR's during solar maximum conditions and the Aug., Sep., and Oct. 1989 solar proton events. These results extend previously calculated surface estimates for GCR's at solar minimum conditions and the Feb. 1956, Nov. 1960, and Aug. 1972 solar proton events. Surface doses are estimated with both a low-density and a high-density carbon dioxide model of the atmosphere for altitudes of 0, 4, 8, and 12 km above the surface. A solar modulation function is incorporated to estimate the GCR dose variation between solar minimum and maximum conditions over the 11-year solar cycle. By using current Mars mission scenarios, doses to the skin, eye, and blood-forming organs are predicted for short- and long-duration stay times on the Martian surface throughout the solar cycle.

The structure of the NO(X (2)Pi)-N(2) complex: A joint experimental-theoretical study.

PubMed

Wen, B; Meyer, H; Kłos, J

2010-04-21

We report the first measurement of the spectrum of the NO-N(2) complex in the region of the first vibrational NO overtone transition. The origin band of the complex is blueshifted by 0.30 cm(-1) from the corresponding NO monomer frequency. The observed spectrum consists of three bands assigned to the origin band, the excitation of one quantum of z-axis rotation and one associated hot band. The spacing of the bands and the rotational structure indicate a T-shaped vibrationally averaged structure with the NO molecule forming the top of the T. These findings are confirmed by high level ab initio calculations of the potential energy surfaces in planar symmetry. The deepest minimum is found for a T-shaped geometry on the A(")-surface. As a result the sum potential also has the global minimum for this structure. The different potential surfaces show several additional local minima at slightly higher energies indicating that the complex most likely will perform large amplitude motion even in its ground vibrational state. Nevertheless, as suggested by the measured spectra, the complex must, on average, spend a substantial amount of time near the T-shaped configuration.

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

Bazante, Alexandre P., E-mail: abazante@chem.ufl.edu; Bartlett, Rodney J.; Davidson, E. R.

The benzene radical anion is studied with ab initio coupled-cluster theory in large basis sets. Unlike the usual assumption, we find that, at the level of theory investigated, the minimum energy geometry is non-planar with tetrahedral distortion at two opposite carbon atoms. The anion is well known for its instability to auto-ionization which poses computational challenges to determine its properties. Despite the importance of the benzene radical anion, the considerable attention it has received in the literature so far has failed to address the details of its structure and shape-resonance character at a high level of theory. Here, we examinemore » the dynamic Jahn-Teller effect and its impact on the anion potential energy surface. We find that a minimum energy geometry of C{sub 2} symmetry is located below one D{sub 2h} stationary point on a C{sub 2h} pseudo-rotation surface. The applicability of standard wave function methods to an unbound anion is assessed with the stabilization method. The isotropic hyperfine splitting constants (A{sub iso}) are computed and compared to data obtained from experimental electron spin resonance experiments. Satisfactory agreement with experiment is obtained with coupled-cluster theory and large basis sets such as cc-pCVQZ.« less

Potential energy surface and vibrational band origins of the triatomic lithium cation

NASA Astrophysics Data System (ADS)

Searles, Debra J.; Dunne, Simon J.; von Nagy-Felsobuki, Ellak I.

The 104 point CISD Li +3 potential energy surface and its analytical representation is reported. The calculations predict the minimum energy geometry to be an equilateral triangle of side RLiLi = 3.0 Å and of energy - 22.20506 E h. A fifth-order Morse—Dunham type analytical force field is used in the Carney—Porter normal co-ordinate vibrational Hamiltonian, the corresponding eigenvalue problem being solved variationally using a 560 configurational finite-element basis set. The predicted assignment of the vibrational band origins is in accord with that reported for H +3. Moreover, for 6Li +3 and 7Li +3 the lowest i.r. accessible band origin is the overlineν0,1,±1 predicted to be at 243.6 and 226.0 cm -1 respectively.

Computed potential energy surfaces for chemical reactions

NASA Technical Reports Server (NTRS)

Walch, Stephen P.; Levin, Eugene

1993-01-01

A new global potential energy surface (PES) is being generated for O(P-3) + H2 yields OH + H. This surface is being fit using the rotated Morse oscillator method, which was used to fit the previous POL-CI surface. The new surface is expected to be more accurate and also includes a much more complete sampling of bent geometries. A new study has been undertaken of the reaction N + O2 yields NO + O. The new studies have focused on the region of the surface near a possible minimum corresponding to the peroxy form of NOO. A large portion of the PES for this second reaction has been mapped out. Since state to state cross sections for the reaction are important in the chemistry of high temperature air, these studies will probably be extended to permit generation of a new global potential for reaction.

Development of Army High-Energy Fuel for Diesel/Turbine-Powered Surface Equipment. Phase II

DTIC Science & Technology

1981-12-01

preparation. The same extracting procedure used with methylene chloride was then used with pen- tans. A 3.0-percent loss in weight was noted, and a residue...minimum time to reach the target, and minimum weight . Since small missiles, such as the cruise, are volume-limited, it is imperative that the fuel contains...tetrahydrodicyclopentadiene (C1 0 R1 6 ) Molecular Weight 136.2 C:H Ratio 0.62 r Specific Gravity @ 15.60C (60*F) 0.94 Heating Value, Btu/gal. 142,000

Experimental investigations on the effect of process parameters with the use of minimum quantity solid lubrication in turning

NASA Astrophysics Data System (ADS)

Makhesana, Mayur A.; Patel, K. M.; Mawandiya, B. K.

2018-04-01

Turning process is a very basic process in any field of mechanical application. During turning process, most of the energy is converted into heat because of the friction between work piece and tool. Heat generation can affect the surface quality of the work piece and tool life. To reduce the heat generation, Conventional Lubrication process is used in most of the industry. Minimum quantity lubrication has been an effective alternative to improve the performance of machining process. In this present work, effort has been made to study the effect of various process parameters on the surface roughness and power consumption during turning of EN8 steel material. Result revealed the effect of depth of cut and feed on the obtained surface roughness value. Further the effect of solid lubricant has been also studied and optimization of process parameters is also done for the turning process.

Energy deposition by heavy ions: Additivity of kinetic and potential energy contributions in hillock formation on CaF2

PubMed Central

Wang, Y. Y.; Grygiel, C.; Dufour, C.; Sun, J. R.; Wang, Z. G.; Zhao, Y. T.; Xiao, G. Q.; Cheng, R.; Zhou, X. M.; Ren, J. R.; Liu, S. D.; Lei, Y.; Sun, Y. B.; Ritter, R.; Gruber, E.; Cassimi, A.; Monnet, I.; Bouffard, S.; Aumayr, F.; Toulemonde, M.

2014-01-01

Modification of surface and bulk properties of solids by irradiation with ion beams is a widely used technique with many applications in material science. In this study, we show that nano-hillocks on CaF2 crystal surfaces can be formed by individual impact of medium energy (3 and 5 MeV) highly charged ions (Xe22+ to Xe30+) as well as swift (kinetic energies between 12 and 58 MeV) heavy xenon ions. For very slow highly charged ions the appearance of hillocks is known to be linked to a threshold in potential energy (Ep) while for swift heavy ions a minimum electronic energy loss per unit length (Se) is necessary. With our results we bridge the gap between these two extreme cases and demonstrate, that with increasing energy deposition via Se the Ep-threshold for hillock production can be lowered substantially. Surprisingly, both mechanisms of energy deposition in the target surface seem to contribute in an additive way, which can be visualized in a phase diagram. We show that the inelastic thermal spike model, originally developed to describe such material modifications for swift heavy ions, can be extended to the case where both kinetic and potential energies are deposited into the surface. PMID:25034006

Energy deposition by heavy ions: additivity of kinetic and potential energy contributions in hillock formation on CaF2.

PubMed

Wang, Y Y; Grygiel, C; Dufour, C; Sun, J R; Wang, Z G; Zhao, Y T; Xiao, G Q; Cheng, R; Zhou, X M; Ren, J R; Liu, S D; Lei, Y; Sun, Y B; Ritter, R; Gruber, E; Cassimi, A; Monnet, I; Bouffard, S; Aumayr, F; Toulemonde, M

2014-07-18

Modification of surface and bulk properties of solids by irradiation with ion beams is a widely used technique with many applications in material science. In this study, we show that nano-hillocks on CaF2 crystal surfaces can be formed by individual impact of medium energy (3 and 5 MeV) highly charged ions (Xe(22+) to Xe(30+)) as well as swift (kinetic energies between 12 and 58 MeV) heavy xenon ions. For very slow highly charged ions the appearance of hillocks is known to be linked to a threshold in potential energy (Ep) while for swift heavy ions a minimum electronic energy loss per unit length (Se) is necessary. With our results we bridge the gap between these two extreme cases and demonstrate, that with increasing energy deposition via Se the Ep-threshold for hillock production can be lowered substantially. Surprisingly, both mechanisms of energy deposition in the target surface seem to contribute in an additive way, which can be visualized in a phase diagram. We show that the inelastic thermal spike model, originally developed to describe such material modifications for swift heavy ions, can be extended to the case where both kinetic and potential energies are deposited into the surface.

Development of an Empirical Model for Optimization of Machining Parameters to Minimize Power Consumption

NASA Astrophysics Data System (ADS)

Kant Garg, Girish; Garg, Suman; Sangwan, K. S.

2018-04-01

The manufacturing sector consumes huge energy demand and the machine tools used in this sector have very less energy efficiency. Selection of the optimum machining parameters for machine tools is significant for energy saving and for reduction of environmental emission. In this work an empirical model is developed to minimize the power consumption using response surface methodology. The experiments are performed on a lathe machine tool during the turning of AISI 6061 Aluminum with coated tungsten inserts. The relationship between the power consumption and machining parameters is adequately modeled. This model is used for formulation of minimum power consumption criterion as a function of optimal machining parameters using desirability function approach. The influence of machining parameters on the energy consumption has been found using the analysis of variance. The validation of the developed empirical model is proved using the confirmation experiments. The results indicate that the developed model is effective and has potential to be adopted by the industry for minimum power consumption of machine tools.

Shell Corrections Stabilizing Superheavy Nuclei and Semi-spheroidal Atomic Clusters

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

Poenaru, Dorin N.

2008-01-24

The macroscopic-microscopic method is used to illustrate the shell effect stabilizing superheavy nuclei and to study the stability of semi-spheroidal clusters deposited on planar surfaces. The alpha decay of superheavy nuclei is calculated using three models: the analytical superasymmetric fission model; the universal curve, and the semiempirical formula taking into account the shell effects. Analytical relationships are obtained for the energy levels of the new semi-spheroidal harmonic oscillator (SSHO) single-particle model and for the surface and curvature energies of the semi-spheroidal clusters. The maximum degeneracy of the SSHO is reached at a super-deformed prolate shape for which the minimum ofmore » the liquid drop model energy is also attained.« less

Charged nanoparticle attraction in multivalent salt solution: A classical-fluids density functional theory and molecular dynamics study

DOE PAGES

Salerno, K. Michael; Frischknecht, Amalie L.; Stevens, Mark J.

2016-04-08

Here, negatively charged nanoparticles (NPs) in 1:1, 1:2, and 1:3 electrolyte solutions are studied in a primitive ion model using molecular dynamics (MD) simulations and classical density functional theory (DFT). We determine the conditions for attractive interactions between the like-charged NPs. Ion density profiles and NP–NP interaction free energies are compared between the two methods and are found to be in qualitative agreement. The NP interaction free energy is purely repulsive for monovalent counterions, but can be attractive for divalent and trivalent counterions. Using DFT, the NP interaction free energy for different NP diameters and charges is calculated. The depthmore » and location of the minimum in the interaction depend strongly on the NPs’ charge. For certain parameters, the depth of the attractive well can reach 8–10 k BT, indicating that kinetic arrest and aggregation of the NPs due to electrostatic interactions is possible. Rich behavior arises from the geometric constraints of counterion packing at the NP surface. Layering of counterions around the NPs is observed and, as secondary counterion layers form the minimum of the NP–NP interaction free energy shifts to larger separation, and the depth of the free energy minimum varies dramatically. We find that attractive interactions occur with and without NP overcharging.« less

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

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.

Thermodynamics of Surface Nanobubbles.

PubMed

Zargarzadeh, Leila; Elliott, Janet A W

2016-11-01

In this paper, we examine the thermodynamic stability of surface nanobubbles. The appropriate free energy is defined for the system of nanobubbles on a solid surface submerged in a supersaturated liquid solution at constant pressure and temperature, under conditions where an individual nanobubble is not in diffusive contact with a gas phase outside of the system or with other nanobubbles on the time scale of the experiment. The conditions under which plots of free energy versus the radius of curvature of the nanobubbles show a global minimum, which denotes the stable equilibrium state, are explored. Our investigation shows that supersaturation and an anomalously high contact angle (measured through the liquid) are required to have stable surface nanobubbles. In addition, the anomalously high contact angle of surface nanobubbles is discussed from the standpoint of a framework recently proposed by Koch, Amirfazli, and Elliott that relates advancing and receding contact angles to thermodynamic equilibrium contact angles, combined with the existence of a gas enrichment layer.

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.

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

PubMed

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

2016-11-17

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

Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape

NASA Astrophysics Data System (ADS)

De, Sandip; Schaefer, Bastian; Sadeghi, Ali; Sicher, Michael; Kanhere, D. G.; Goedecker, Stefan

2014-02-01

Based on a recently introduced metric for measuring distances between configurations, we introduce distance-energy (DE) plots to characterize the potential energy surface of clusters. Producing such plots is computationally feasible on the density functional level since it requires only a few hundred stable low energy configurations including the global minimum. By using standard criteria based on disconnectivity graphs and the dynamics of Lennard-Jones clusters, we show that the DE plots convey the necessary information about the character of the potential energy surface and allow us to distinguish between glassy and nonglassy systems. We then apply this analysis to real clusters at the density functional theory level and show that both glassy and nonglassy clusters can be found in simulations. It turns out that among our investigated clusters only those can be synthesized experimentally which exhibit a nonglassy landscape.

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

PubMed

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

2018-05-09

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

Design of a hybrid emissivity domestic electric oven

NASA Astrophysics Data System (ADS)

Isik, Ozgur; Onbasioglu, Seyhan Uygur

2017-10-01

In this study, the radiative properties of the surfaces of an electric oven were investigated. Using experimental data related to an oven-like enclosure, a novel combination of surface properties was developed. Three different surface emissivity combinations were analysed experimentally: low-emissivity, high emissivity (black-coated), and hybrid emissivity. The term "hybrid emissivity design" here corresponds to an enclosure with some high emissive and some low-emissive surfaces. The experiments were carried out according to the EN 50304 standard. When a brick (load) was placed in the enclosure, the view factors between its surfaces were calculated with the Monte Carlo method. These and the measured surface temperatures were then used to calculate the radiative heat fluxes on the surfaces of the load. The three different models were compared with respect to energy consumption and baking time. The hybrid model performed best, with the highest radiative heat transfer between the surfaces of the enclosure and the load and minimum heat loss from the cavity. Thus, it was the most efficient model with the lowest energy consumption and the shortest baking time. The recent European Union regulation regarding the energy labelling of domestic ovens was used.

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

NASA Astrophysics Data System (ADS)

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

2013-03-01

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

Free energy surfaces for the interaction of D-glucose with planar aromatic groups in aqueous solution

NASA Astrophysics Data System (ADS)

Wohlert, Jakob; Schnupf, Udo; Brady, John W.

2010-10-01

Multidimensional potentials of mean force for the interactions in aqueous solution of both anomers of D-glucopyranose with two planar aromatic molecules, indole and para-methyl-phenol, have been calculated using molecular dynamics simulations with umbrella sampling and were subsequently used to estimate binding free energies. Indole and para-methyl-phenol serve as models for the side chains of the amino acids tryptophan and tyrosine, respectively. In all cases, a weak affinity between the glucose molecules and the flat aromatic surfaces was found. The global minimum for these interactions was found to be for the case when the pseudoplanar face of β-D-glucopyranose is stacked against the planar surfaces of the aromatic residues. The calculated binding free energies are in good agreement with both experiment and previous simulations. The multidimensional free energy maps suggest a mechanism that could lend kinetic stability to the complexes formed by sugars bound to sugar-binding proteins.

18 CFR 8.1 - Publication of license conditions relating to recreation.

Code of Federal Regulations, 2012 CFR

2012-04-01

..., reservoir water surface elevations, minimum water releases or rates of change of water releases and such... 18 Conservation of Power and Water Resources 1 2012-04-01 2012-04-01 false Publication of license conditions relating to recreation. 8.1 Section 8.1 Conservation of Power and Water Resources FEDERAL ENERGY...

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

PubMed

Biver, Marc; Filella, Montserrat

2016-05-03

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

SASS: A symmetry adapted stochastic search algorithm exploiting site symmetry

NASA Astrophysics Data System (ADS)

Wheeler, Steven E.; Schleyer, Paul v. R.; Schaefer, Henry F.

2007-03-01

A simple symmetry adapted search algorithm (SASS) exploiting point group symmetry increases the efficiency of systematic explorations of complex quantum mechanical potential energy surfaces. In contrast to previously described stochastic approaches, which do not employ symmetry, candidate structures are generated within simple point groups, such as C2, Cs, and C2v. This facilitates efficient sampling of the 3N-6 Pople's dimensional configuration space and increases the speed and effectiveness of quantum chemical geometry optimizations. Pople's concept of framework groups [J. Am. Chem. Soc. 102, 4615 (1980)] is used to partition the configuration space into structures spanning all possible distributions of sets of symmetry equivalent atoms. This provides an efficient means of computing all structures of a given symmetry with minimum redundancy. This approach also is advantageous for generating initial structures for global optimizations via genetic algorithm and other stochastic global search techniques. Application of the SASS method is illustrated by locating 14 low-lying stationary points on the cc-pwCVDZ ROCCSD(T) potential energy surface of Li5H2. The global minimum structure is identified, along with many unique, nonintuitive, energetically favorable isomers.

Modelling end Measurement of Atmospheric Turbulence over Land

DTIC Science & Technology

1996-07-01

standard, auxquels on ajoute le rayonnement solaire et les parametres caracteristiques du terrain. On compare les resultats obtenus aux mesures de Cn 2 et...outer scale L0 repre- sents the minimum scale size over which turbulence energy is injected into the air through P498995.PDF [Page: 13 of 36...which viscous dissipation converts the turbulent energy into heat. In the surface layer t0 is of the order of millimeters. The region between t0 and

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.

Discovery of X-Ray Emission from the Crab Pulsar at Pulse Minimum

NASA Technical Reports Server (NTRS)

Tennant, Allyn F.; Becker, Werner; Juda, Michael X.; Elsner, Ronald F.; Kolodziejczak, Jeffery J.; Murray, Stephen S.; ODell, Stephen L.; Paerels, Frits; Swartz, Douglas A.; Shibazaki, Noriaki;

Discovery of X-Ray Emission from the Crab Pulsar at Pulse Minimum

NASA Technical Reports Server (NTRS)

Tennant, Allyn F.; Becker, Werner; Juda, Michael; Elsner, Ronald F.; Kolodziejczak, Jeffery J.; Murray, Stephen S.; ODell, Stephen L.; Paerels, Frits; Swartz, Douglas A.

2001-01-01

The Chandra X-Ray Observatory observed the Crab pulsar using the Low-Energy Transmission Grating with the High-Resolution Camera. Time-resolved zeroth-order images reveal that the pulsar emits X-rays at all pulse phases. Analysis of the flux at minimum - most likely non-thermal in origin - places an upper limit (T(sub infinity) < 2.1 MK) on the surface temperature of the underlying neutron star. In addition, analysis of the pulse profile establishes that the error in the Chandra-determined absolute time is quite small, -0.2 +/- 0.1 ms.

Potential surface for the collinear collision of Ne and H/sub 2//sup +/. [eendoergicity, surface parametrization

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

Hayes, E.F.; Siu, A.K.Q.; Chapman, F.M. Jr.

1976-09-01

A potential energy surface for the Ne--H/sub 2//sup +/ reaction has been obtained in the LCAO--MO--SCF approximation. Analysis of the surface indicates that the reaction Ne+H/sub 2//sup +/..-->..NeH/sup +/+H should proceed with an endoergicity of 12 kcal/mole, in agreement with the experimental results of Chupka and Russell. Several procedures for parameterizing a diatomics-in-molecules (DIM) representation of the NeH/sub 2//sup +/ surface are considered. The results show that an accurate representation of the SCF surface can be obtained from the DIM model using a minimum of diatomic and triatomic data. (AIP)

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.

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...

Structural and mechanical properties of glassy water in nanoscale confinement.

PubMed

Lombardo, Thomas G; Giovambattista, Nicolás; Debenedetti, Pablo G

2009-01-01

We investigate the structure and mechanical properties of glassy water confined between silica-based surfaces with continuously tunable hydrophobicity and hydrophilicity by computing and analyzing minimum energy, mechanically stable configurations (inherent structures). The structured silica substrate imposes long-range order on the first layer of water molecules under hydrophobic confinement at high density (p > or = 1.0 g cm(-3)). This proximal layer is also structured in hydrophilic confinement at very low density (p approximately 0.4 g cm(-3)). The ordering of water next to the hydrophobic surface greatly enhances the mechanical strength of thin films (0.8 nm). This leads to a substantial stress anisotropy; the transverse strength of the film exceeds the normal strength by 500 MPa. The large transverse strength results in a minimum in the equation of state of the energy landscape that does not correspond to a mechanical instability, but represents disruption of the ordered layer of water next to the wall. In addition, we find that the mode of mechanical failure is dependent on the type of confinement. Under large lateral strain, water confined by hydrophilic surfaces preferentially forms voids in the middle of the film and fails cohesively. In contrast, water under hydrophobic confinement tends to form voids near the walls and fails by loss of adhesion.

Theoretical study of the interaction of N/sub 2/ with water molecules. (H/sub 2/O)/sub n/:N/sub 2/, n = 1--8

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

Curtiss, L.A.; Eisgruber, C.L.

1984-03-01

Ab initio molecular orbital calculations including correlation energy have been carried out on the interaction of a single H/sub 2/O molecule with N/sub 2/. The potential energy surface for H/sub 2/O:N/sub 2/ is found to have a minimum corresponding to a HOH xxx N/sub 2/ structure with a weak (<2 kcal mol/sup -1/) hydrogen bond. A second, less stable, configuration corresponding to a H/sub 2/O xxx N/sub 2/ structure with N/sub 2/ bonded side on to the oxygen of H/sub 2/O was found to be either a minimum or a saddle point in the potential energy surface depending on themore » level of calculation. The minimal STO-3G basis set was used to investigate the interaction of up to eight H/sub 2/O molecules with N/sub 2/. Two types of clusters, one containing only HOH xxx N/sub 2/ interactions and the other containing both HOH xxxN/sub 2/ and H/sub 2/O xxx N/sub 2/ interactions, were investigated for (N/sub 2/:(H/sub 2/O)/sub n/, n = 2--8).« less

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.

Estimation of Surface Air Temperature Over Central and Eastern Eurasia from MODIS Land Surface Temperature

NASA Technical Reports Server (NTRS)

Shen, Suhung; Leptoukh, Gregory G.

2011-01-01

Surface air temperature (T(sub a)) is a critical variable in the energy and water cycle of the Earth.atmosphere system and is a key input element for hydrology and land surface models. This is a preliminary study to evaluate estimation of T(sub a) from satellite remotely sensed land surface temperature (T(sub s)) by using MODIS-Terra data over two Eurasia regions: northern China and fUSSR. High correlations are observed in both regions between station-measured T(sub a) and MODIS T(sub s). The relationships between the maximum T(sub a) and daytime T(sub s) depend significantly on land cover types, but the minimum T(sub a) and nighttime T(sub s) have little dependence on the land cover types. The largest difference between maximum T(sub a) and daytime T(sub s) appears over the barren and sparsely vegetated area during the summer time. Using a linear regression method, the daily maximum T(sub a) were estimated from 1 km resolution MODIS T(sub s) under clear-sky conditions with coefficients calculated based on land cover types, while the minimum T(sub a) were estimated without considering land cover types. The uncertainty, mean absolute error (MAE), of the estimated maximum T(sub a) varies from 2.4 C over closed shrublands to 3.2 C over grasslands, and the MAE of the estimated minimum Ta is about 3.0 C.

Influence of the chemical surface structure on the nanoscale friction in plasma nitrided and post-oxidized ferrous alloy

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

Freislebem, Márcia; Menezes, Caren M.; Cemin, Felipe

2014-09-15

Friction is a ubiquitous phenomenon in everyday activities spanning from vehicles where efficient brakes are mandatory up to mechanical devices where its minimum effects are pursued for energy efficiency issues. Recently, theoretical models succeed correlating the friction behavior with energy transference via phonons between sliding surfaces. Therefore, considering that the energy losses by friction are prompted through phonons, the chemical surface structure between sliding surfaces is very important to determine the friction phenomenon. In this work, we address the issue of friction between a conical diamond tip sliding on different functionalized flat steel surfaces by focusing the influence of themore » chemical bonds in the outermost layers on the sliding resistance. This geometry allows probing the coupling of the sharp tip with terminator species on the top and underneath material surface at in-depth friction measurements from 20 to 200 nm. Experimentally, the friction coefficient decreases when nitrogen atoms are substituted for oxygen in the iron network. This effect is interpreted as due to energy losses through phonons whilst lower vibrational frequency excitation modes imply lower friction coefficients and a more accurate adjustment is obtained when a theoretical model with longitudinal adsorbate vibration is used.« less

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.

Refraction-reflection of electrons at lateral metallic interfaces

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Lowest-energy structures of (C60)nX (X=Li+,Na+,K+,Cl-) and (C60)nYCl (Y=Li,Na,K) clusters for n

PubMed

Hernández-Rojas, J; Bretón, J; Gomez Llorente, J M; Wales, D J

2004-12-22

Basin-hopping global optimization is used to find likely candidates for the lowest minima on the potential energy surface of (C(60))(n)X (X=Li(+),Na(+),K(+),Cl(-)) and (C(60))(n)YCl (Y=Li,Na,K) clusters with n

Formation of hollow atoms above a surface

NASA Astrophysics Data System (ADS)

Briand, Jean Pierre; Phaneuf, Ronald; Terracol, Stephane; Xie, Zuqi

2012-06-01

Slow highly stripped ions approaching or penetrating surfaces are known to capture electrons into outer shells of the ions, leaving the innermost shells empty, and forming hollow atoms. Electron capture occurs above and below the surfaces. The existence of hollow atoms below surfaces e.g. Ar atoms whose K and L shells are empty, with all electrons lying in the M and N shells, was demonstrated in 1990 [1]. At nm above surfaces, the excited ions may not have enough time to decay before hitting the surfaces, and the formation of hollow atoms above surfaces has even been questioned [2]. To observe it, one must increase the time above the surface by decelerating the ions. We have for the first time decelerated O^7+ ions to energies as low as 1 eV/q, below the minimum energy gained by the ions due to the acceleration by their image charge. As expected, no ion backscattering (trampoline effect) above dielectric (Ge) was observed and at the lowest ion kinetic energies, most of the observed x-rays were found to be emitted by the ions after surface contact. [4pt] [1] J. P. Briand et al., Phys.Rev.Lett. 65(1990)159.[0pt] [2] J.P. Briand, AIP Conference Proceedings 215 (1990) 513.

Minimum Energy Pathways for Chemical Reactions

NASA Technical Reports Server (NTRS)

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

1995-01-01

Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives useful results for a number of chemically important systems. The talk will focus on a number of applications to reactions leading to NOx and soot formation in hydrocarbon combustion.

FASTER 3: A generalized-geometry Monte Carlo computer program for the transport of neutrons and gamma rays. Volume 1: Summary report

NASA Technical Reports Server (NTRS)

Jordan, T. M.

1970-01-01

The theory used in FASTER-III, a Monte Carlo computer program for the transport of neutrons and gamma rays in complex geometries, is outlined. The program includes the treatment of geometric regions bounded by quadratic and quadric surfaces with multiple radiation sources which have specified space, angle, and energy dependence. The program calculates, using importance sampling, the resulting number and energy fluxes at specified point, surface, and volume detectors. It can also calculate minimum weight shield configuration meeting a specified dose rate constraint. Results are presented for sample problems involving primary neutron, and primary and secondary photon, transport in a spherical reactor shield configuration.

Effect of control surface mass unbalance on the stability of a closed-loop active control system

NASA Technical Reports Server (NTRS)

Nissim, E.

1989-01-01

The effects on stability of inertial forces arising from closed-loop activation of mass-unbalanced control surfaces are studied analytically using inertial energy approach, similar to the aerodynamic energy approach used for flutter suppression. The limitations of a single control surface like a leading-edge (LE) control or a trailing-edge (TE) control are demonstrated and compared to the superior combined LE-TE mass unbalanced system. It is shown that a spanwise section for sensor location can be determined which ensures minimum sensitivity to the mode shapes of the aircraft. It is shown that an LE control exhibits compatibility between inertial stabilization and aerodynamic stabilization, and that a TE control lacks such compatibility. The results of the present work should prove valuable, both for the purpose of flutter suppression using mass unbalanced control surfaces, or for the stabilization of structural modes of large space structures by means of inertial forces.

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

DOE PAGES

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

2015-10-05

We describe the modifications that a spatially varying external load produces on a Born-Oppenheimer potential energy surface (PES) by calculating static quantities of interest. The effects of the external loads are exemplified using electronic structure calculations (at the HF/6-31G** level) of two different molecules: ethane and hexahydro-1,3,5-trinitro-s-triazine (RDX). The calculated transition states and The Hessian matrices of stationary points show that spatially varying external loads shift the stationary points and modify the curvature of the PES, thereby affecting the harmonic transition rates by altering both the energy barrier as well as the prefactor. The harmonic spectra of both molecules aremore » blue-shifted with increasing compressive “pressure.” Some stationary points on the RDX-PES disappear under application of the external load, indicating the merging of an energy minimum with a saddle point.« less

Towards black-box calculations of tunneling splittings obtained from vibrational structure methods based on normal coordinates.

PubMed

Neff, Michael; Rauhut, Guntram

2014-02-05

Multidimensional potential energy surfaces obtained from explicitly correlated coupled-cluster calculations and further corrections for high-order correlation contributions, scalar relativistic effects and core-correlation energy contributions were generated in a fully automated fashion for the double-minimum benchmark systems OH3(+) and NH3. The black-box generation of the potentials is based on normal coordinates, which were used in the underlying multimode expansions of the potentials and the μ-tensor within the Watson operator. Normal coordinates are not the optimal choice for describing double-minimum potentials and the question remains if they can be used for accurate calculations at all. However, their unique definition is an appealing feature, which removes remaining errors in truncated potential expansions arising from different choices of curvilinear coordinate systems. Fully automated calculations are presented, which demonstrate, that the proposed scheme allows for the determination of energy levels and tunneling splittings as a routine application. Copyright © 2013 Elsevier B.V. All rights reserved.

The Multiple-Minima Problem in Protein Folding

NASA Astrophysics Data System (ADS)

Scheraga, Harold A.

1991-10-01

The conformational energy surface of a polypeptide or protein has many local minima, and conventional energy minimization procedures reach only a local minimum (near the starting point of the optimization algorithm) instead of the global minimum (the multiple-minima problem). Several procedures have been developed to surmount this problem, the most promising of which are: (a) build up procedure, (b) optimization of electrostatics, (c) Monte Carlo-plus-energy minimization, (d) electrostatically-driven Monte Carlo, (e) inclusion of distance restraints, (f) adaptive importance-sampling Monte Carlo, (g) relaxation of dimensionality, (h) pattern-recognition, and (i) diffusion equation method. These procedures have been applied to a variety of polypeptide structural problems, and the results of such computations are presented. These include the computation of the structures of open-chain and cyclic peptides, fibrous proteins and globular proteins. Present efforts are being devoted to scaling up these procedures from small polypeptides to proteins, to try to compute the three-dimensional structure of a protein from its amino sequence.

The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: implications for density-functional calculations of molecular-electronic conduction.

PubMed

Bilić, Ante; Reimers, Jeffrey R; Hush, Noel S

2005-03-01

The adsorption of phenylthiol on the Au(111) surface is modeled using Perdew and Wang density-functional calculations. Both direct molecular physisorption and dissociative chemisorption via S-H bond cleavage are considered as well as dimerization to form disulfides. For the major observed product, the chemisorbed thiol, an extensive potential-energy surface is produced as a function of both the azimuthal orientation of the adsorbate and the linear translation of the adsorbate through the key fcc, hcp, bridge, and top binding sites. Key structures are characterized, the lowest-energy one being a broad minimum of tilted orientation ranging from the bridge structure halfway towards the fcc one. The vertically oriented threefold binding sites, often assumed to dominate molecular electronics measurements, are identified as transition states at low coverage but become favored in dense monolayers. A similar surface is also produced for chemisorption of phenylthiol on Ag(111); this displays significant qualitative differences, consistent with the qualitatively different observed structures for thiol chemisorption on Ag and Au. Full contours of the minimum potential energy as a function of sulfur translation over the crystal face are described, from which the barrier to diffusion is deduced to be 5.8 kcal mol(-1), indicating that the potential-energy surface has low corrugation. The calculated bond lengths, adsorbate charge and spin density, and the density of electronic states all indicate that, at all sulfur locations, the adsorbate can be regarded as a thiyl species that forms a net single covalent bond to the surface of strength 31 kcal mol(-1). No detectable thiolate character is predicted, however, contrary to experimental results for alkyl thiols that indicate up to 20%-30% thiolate involvement. This effect is attributed to the asymptotic-potential error of all modern density functionals that becomes manifest through a 3-4 eV error in the lineup of the adsorbate and substrate bands. Significant implications are described for density-functional calculations of through-molecule electron transport in molecular electronics.

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.

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

NASA Astrophysics Data System (ADS)

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

2014-07-01

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

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

PubMed

Braams, Bastiaan J; Yu, Hua-Gen

2008-06-07

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

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.

The response of surface mass and energy balance of a continental glacier to climate variability, western Qilian Mountains, China

NASA Astrophysics Data System (ADS)

Sun, Weijun; Qin, Xiang; Wang, Yetang; Chen, Jizu; Du, Wentao; Zhang, Tong; Huai, Baojuan

2017-08-01

To understand how a continental glacier responds to climate change, it is imperative to quantify the surface energy fluxes and identify factors controlling glacier mass balance using surface energy balance (SEB) model. Light absorbing impurities (LAIs) at the glacial surface can greatly decrease surface albedo and increase glacial melt. An automatic weather station was set up and generated a unique 6-year meteorological dataset for the ablation zone of Laohugou Glacier No. 12. Based on these data, the surface energy budget was calculated and an experiment on the glacial melt process was carried out. The effect of reduced albedo on glacial melting was analyzed. Owing to continuous accumulation of LAIs, the ablation zone had been darkening since 2010. The mean value of surface albedo in melt period (June through September) dropped from 0.52 to 0.43, and the minimum of daily mean value was as small as 0.1. From the records of 2010-2015, keeping the clean ice albedo fixed in the range of 0.3-0.4, LAIs caused an increase of +7.1 to +16 W m-2 of net shortwave radiation and an removal of 1101-2663 mm water equivalent. Calculation with the SEB model showed equivalent increases in glacial melt were obtained by increasing air temperature by 1.3 and 3.2 K, respectively.

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.

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...

Role of surface energy and nano-roughness in the removal efficiency of bacterial contamination by nonwoven wipes from frequently touched surfaces

NASA Astrophysics Data System (ADS)

Edwards, Nicholas W. M.; Best, Emma L.; Connell, Simon D.; Goswami, Parikshit; Carr, Chris M.; Wilcox, Mark H.; Russell, Stephen J.

2017-12-01

Healthcare associated infections (HCAIs) are responsible for substantial patient morbidity, mortality and economic cost. Infection control strategies for reducing rates of transmission include the use of nonwoven wipes to remove pathogenic bacteria from frequently touched surfaces. Wiping is a dynamic process that involves physicochemical mechanisms to detach and transfer bacteria to fibre surfaces within the wipe. The purpose of this study was to determine the extent to which systematic changes in fibre surface energy and nano-roughness influence removal of bacteria from an abiotic polymer surface in dry wiping conditions, without liquid detergents or disinfectants. Nonwoven wipe substrates composed of two commonly used fibre types, lyocell (cellulosic) and polypropylene, with different surface energies and nano-roughnesses, were manufactured using pilot-scale nonwoven facilities to produce samples of comparable structure and dimensional properties. The surface energy and nano-roughness of some lyocell substrates were further adjusted by either oxygen (O2) or hexafluoroethane (C2F6) gas plasma treatment. Static adpression wiping of an inoculated surface under dry conditions produced removal efficiencies of between 9.4% and 15.7%, with no significant difference (p < 0.05) in the relative removal efficiencies of Escherichia coli, Staphylococcus aureus or Enterococcus faecalis. However, dynamic wiping markedly increased peak wiping efficiencies to over 50%, with a minimum increase in removal efficiency of 12.5% and a maximum increase in removal efficiency of 37.9% (all significant at p < 0.05) compared with static wiping, depending on fibre type and bacterium. In dry, dynamic wiping conditions, nonwoven wipe substrates with a surface energy closest to that of the contaminated surface produced the highest E. coli removal efficiency, while the associated increase in fibre nano-roughness abrogated this trend with S. aureus and E. faecalis.

Electron affinity of perhalogenated benzenes: A theoretical DFT study

NASA Astrophysics Data System (ADS)

Volatron, François; Roche, Cécile

2007-10-01

The potential energy surfaces (PES) of unsubstituted and perhalogenated benzene anions ( CX6-, X = F, Cl, Br, and I) were explored by means of DFT-B3LYP calculations. In the F and Cl cases seven extrema were located and characterized. In the Br and I cases only one minimum and two extrema were found. In each case the minimum was recomputed at the CCSD(T) level. The electron affinities of C 6X 6 were calculated (ZPE included). The results obtained agree well with the experimental determinations when available. The values obtained in the X = Br and the X = I cases are expected to be valuable predictions.

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

A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization

NASA Astrophysics Data System (ADS)

Hamprecht, Fred A.; Peter, Christine; Daura, Xavier; Thiel, Walter; van Gunsteren, Wilfred F.

2001-02-01

We propose an approach for summarizing the output of long simulations of complex systems, affording a rapid overview and interpretation. First, multidimensional scaling techniques are used in conjunction with dimension reduction methods to obtain a low-dimensional representation of the configuration space explored by the system. A nonparametric estimate of the density of states in this subspace is then obtained using kernel methods. The free energy surface is calculated from that density, and the configurations produced in the simulation are then clustered according to the topography of that surface, such that all configurations belonging to one local free energy minimum form one class. This topographical cluster analysis is performed using basin spanning trees which we introduce as subgraphs of Delaunay triangulations. Free energy surfaces obtained in dimensions lower than four can be visualized directly using iso-contours and -surfaces. Basin spanning trees also afford a glimpse of higher-dimensional topographies. The procedure is illustrated using molecular dynamics simulations on the reversible folding of peptide analoga. Finally, we emphasize the intimate relation of density estimation techniques to modern enhanced sampling algorithms.

Properties of model atomic free-standing thin films.

PubMed

Shi, Zane; Debenedetti, Pablo G; Stillinger, Frank H

2011-03-21

We present a computational study of the thermodynamic, dynamic, and structural properties of free-standing thin films, investigated via molecular dynamics simulation of a glass-forming binary Lennard-Jones mixture. An energy landscape analysis is also performed to study glassy states. At equilibrium, species segregation occurs, with the smaller minority component preferentially excluded from the surface. The film's interior density and interface width depend solely on temperature and not the initialization density. The atoms at the surface of the film have a higher lateral diffusivity when compared to the interior. The average difference between the equilibrium and inherent structure energies assigned to individual particles, as a function of the distance from the center of the film, increases near the surface. A minimum of this difference occurs in the region just under the liquid-vapor interface. This suggests that the surface atoms are able to sample the underlying energy landscape more effectively than those in the interior, and we suggest a possible relationship of this observation to the recently reported formation of stable glasses by vapor phase deposition.

Simulation studies for surfaces and materials strength

NASA Technical Reports Server (NTRS)

Halicioglu, T.

1986-01-01

During this reporting period three investigations were carried out. The first area of research concerned the analysis of the structure-energy relationship in small clusters. This study is very closely related to the improvement of the potential energy functions which are suitable and simple enough to be used in atomistic simulation studies. Parameters obtained from ab initio calculations for dimers and trimers of Al were used to estimate energetics and global minimum energy structures of clusters continuing up to 15 Al atoms. The second research topic addressed modeling of the collision process for atoms impinging on surfaces. In this simulation study qualitative aspects of the O atom collision with a graphite surface were analyzed. Four different O/graphite systems were considered and the aftermath of the impact was analyzed. The final area of investigation was related to the simulation of thin amorphous Si films on crystalline Si substrates. Parameters obtained in an earlier study were used to model an exposed amorphous Si surface and an a-Si/c-Si interface. Structural details for various film thicknesses were investigated at an atomistic level.

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.

Analysis of the Free-Energy Surface of Proteins from Reversible Folding Simulations

PubMed Central

Allen, Lucy R.; Krivov, Sergei V.; Paci, Emanuele

2009-01-01

Computer generated trajectories can, in principle, reveal the folding pathways of a protein at atomic resolution and possibly suggest general and simple rules for predicting the folded structure of a given sequence. While such reversible folding trajectories can only be determined ab initio using all-atom transferable force-fields for a few small proteins, they can be determined for a large number of proteins using coarse-grained and structure-based force-fields, in which a known folded structure is by construction the absolute energy and free-energy minimum. Here we use a model of the fast folding helical λ-repressor protein to generate trajectories in which native and non-native states are in equilibrium and transitions are accurately sampled. Yet, representation of the free-energy surface, which underlies the thermodynamic and dynamic properties of the protein model, from such a trajectory remains a challenge. Projections over one or a small number of arbitrarily chosen progress variables often hide the most important features of such surfaces. The results unequivocally show that an unprojected representation of the free-energy surface provides important and unbiased information and allows a simple and meaningful description of many-dimensional, heterogeneous trajectories, providing new insight into the possible mechanisms of fast-folding proteins. PMID:19593364

Analysis of the free-energy surface of proteins from reversible folding simulations.

PubMed

Allen, Lucy R; Krivov, Sergei V; Paci, Emanuele

2009-07-01

Computer generated trajectories can, in principle, reveal the folding pathways of a protein at atomic resolution and possibly suggest general and simple rules for predicting the folded structure of a given sequence. While such reversible folding trajectories can only be determined ab initio using all-atom transferable force-fields for a few small proteins, they can be determined for a large number of proteins using coarse-grained and structure-based force-fields, in which a known folded structure is by construction the absolute energy and free-energy minimum. Here we use a model of the fast folding helical lambda-repressor protein to generate trajectories in which native and non-native states are in equilibrium and transitions are accurately sampled. Yet, representation of the free-energy surface, which underlies the thermodynamic and dynamic properties of the protein model, from such a trajectory remains a challenge. Projections over one or a small number of arbitrarily chosen progress variables often hide the most important features of such surfaces. The results unequivocally show that an unprojected representation of the free-energy surface provides important and unbiased information and allows a simple and meaningful description of many-dimensional, heterogeneous trajectories, providing new insight into the possible mechanisms of fast-folding proteins.

Saddle point localization of molecular wavefunctions.

PubMed

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

2016-09-15

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

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

NASA Astrophysics Data System (ADS)

Wang, Lin; Yang, Minghui

2008-11-01

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

Effects of Laser Energies on Wear and Tensile Properties of Biomimetic 7075 Aluminum Alloy

NASA Astrophysics Data System (ADS)

Yuan, Yuhuan; Zhang, Peng; Zhao, Guoping; Gao, Yang; Tao, Lixi; Chen, Heng; Zhang, Jianlong; Zhou, Hong

2018-03-01

Inspired by the non-smooth surface of certain animals, a biomimetic coupling unit with various sizes, microstructure, and hardness was prepared on the surface of 7075 aluminum alloy. Following experimental studies were conducted to investigate the wear and tensile properties with various laser energy inputs. The results demonstrated that the non-smooth surface with biomimetic coupling units had a positive effect on both the wear resistance and tensile property of 7075 aluminum alloy. In addition, the sample with the unit fabricated by the laser energy of 420.1 J/cm2 exhibited the most significant improvement on the wear and tensile properties owing to the minimum grain size and the highest microhardness. Also, the weight loss of the sample was one-third of the untreated one's, and the yield strength, the ultimate tensile strength, and the elongation improved by 20, 20, and 34% respectively. Moreover, the mechanisms of wear and tensile properties improvement were also analyzed.

LCGTO-Xα model cluster study for the chemisorption of CO on twofold sites of Ni surfaces

NASA Astrophysics Data System (ADS)

Jörg, H.; Rösch, N.

The cluster Ni 2CO is studied as a simplified model for the chemisorption of CO on twofold bridging sites of transition metal surfaces. Using the LCGTO-Xα method we have calculated the potential energy surface for the totally symmetric stretching motion keeping the Ni-Ni distance fixed at the bulk value. The minimum energy is found at a Ni-C distance of 1.72 Å and a C-O bond length of 1.19 Å. The vibrational frequency for the CO bond (1850 cm -1) shows reasonable agreement with EELS data (1810, 1870 cm -1), whereas the (Ni 2)-C frequency of 495 cm -1 is remarkably higher than the experimental values (380, 400 cm -1) indicating an overestimation of the chemisorption bond strength in this simple cluster model. The bonding between CO and Ni is analyzed using orbital correlations, ionization energies and Mulliken population analysis. Important bonding contributions from π backdonation are identified while the a 1 orbital manifold exhibits strong antibonding effects.

LCGTO-Xα model cluster study for the chemisorption of CO on twofold sites of Ni surfaces

NASA Astrophysics Data System (ADS)

Jörg, H.; Rösch, N.

1985-11-01

The cluster Ni 2CO is studied as a simplified model for the chemisorption of CO on twofold bridging sites of transition metal surfaces. Using the LCGTO-Xα method we have calculated the potential energy surface for the totally symmetric stretching motion keeping the NiNi distance fixed at the bulk value. The minimum energy is found at a NiC distance of 1.72 Å and a CO bond length of 1.19 Å. The vibrational frequency for the CO bond (1850 cm -1) shows reasonable agreement with EELS data (1810, 1870 cm -1), whereas the (Ni 2)C frequency of 495 cm -1 is remarkably higher than the experimental values (380, 400 cm -1) indicating an overestimation of the chemisorption bond strength in this simple cluster model. The bonding between CO and Ni is analyzed using orbital correlations, ionization energies and Mulliken population analysis. Important bonding contributions from π backdonation are identified while the a 1orbital manifold exhibits strong antibonding effects.

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...

Essential slow degrees of freedom in protein-surface simulations: A metadynamics investigation.

PubMed

Prakash, Arushi; Sprenger, K G; Pfaendtner, Jim

2018-03-29

Many proteins exhibit strong binding affinities to surfaces, with binding energies much greater than thermal fluctuations. When modelling these protein-surface systems with classical molecular dynamics (MD) simulations, the large forces that exist at the protein/surface interface generally confine the system to a single free energy minimum. Exploring the full conformational space of the protein, especially finding other stable structures, becomes prohibitively expensive. Coupling MD simulations with metadynamics (enhanced sampling) has fast become a common method for sampling the adsorption of such proteins. In this paper, we compare three different flavors of metadynamics, specifically well-tempered, parallel-bias, and parallel-tempering in the well-tempered ensemble, to exhaustively sample the conformational surface-binding landscape of model peptide GGKGG. We investigate the effect of mobile ions and ion charge, as well as the choice of collective variable (CV), on the binding free energy of the peptide. We make the case for explicitly biasing ions to sample the true binding free energy of biomolecules when the ion concentration is high and the binding free energies of the solute and ions are similar. We also make the case for choosing CVs that apply bias to all atoms of the solute to speed up calculations and obtain the maximum possible amount of information about the system. Copyright © 2017 Elsevier Inc. All rights reserved.

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

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.

Evaluating Small Sphere Limit of the Wang-Yau Quasi-Local Energy

NASA Astrophysics Data System (ADS)

Chen, Po-Ning; Wang, Mu-Tao; Yau, Shing-Tung

2018-01-01

In this article, we study the small sphere limit of the Wang-Yau quasi-local energy defined in Wang and Yau (Phys Rev Lett 102(2):021101, 2009, Commun Math Phys 288(3):919-942, 2009). Given a point p in a spacetime N, we consider a canonical family of surfaces approaching p along its future null cone and evaluate the limit of the Wang-Yau quasi-local energy. The evaluation relies on solving an "optimal embedding equation" whose solutions represent critical points of the quasi-local energy. For a spacetime with matter fields, the scenario is similar to that of the large sphere limit found in Chen et al. (Commun Math Phys 308(3):845-863, 2011). Namely, there is a natural solution which is a local minimum, and the limit of its quasi-local energy recovers the stress-energy tensor at p. For a vacuum spacetime, the quasi-local energy vanishes to higher order and the solution of the optimal embedding equation is more complicated. Nevertheless, we are able to show that there exists a solution that is a local minimum and that the limit of its quasi-local energy is related to the Bel-Robinson tensor. Together with earlier work (Chen et al. 2011), this completes the consistency verification of the Wang-Yau quasi-local energy with all classical limits.

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.

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

NASA Technical Reports Server (NTRS)

Hapke, Bruce

1996-01-01

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

Effect of Size and Surface Charge of Gold Nanoparticles on their Skin Permeability: A Molecular Dynamics Study

PubMed Central

Gupta, Rakesh; Rai, Beena

2017-01-01

Molecular level understanding of permeation of nanoparticles through human skin establishes the basis for development of novel transdermal drug delivery systems and design and formulation of cosmetics. Recent experiments suggest that surface coated nano-sized gold nanoparticles (AuNPs) can penetrate the rat and human skin. However, the mechanisms by which these AuNPs penetrate are not well understood. In this study, we have carried out coarse grained molecular dynamics simulations to explore the permeation of dodecanethiol coated neutral hydrophobic AuNPs of different sizes (2–5 nm) and surface charges (cationic and anionic) through the model skin lipid membrane. The results indicate that the neutral hydrophobic AuNPs disrupted the bilayer and entered in it with in ~200 ns, while charged AuNPs were adsorbed on the bilayer headgroup. The permeation free energy calculation revealed that at the head group of the bilayer, a very small barrier existed for neutral hydrophobic AuNP while a free energy minimum was observed for charged AuNPs. The permeability was maximum for neutral 2 nm gold nanoparticle (AuNP) and minimum for 3 nm cationic AuNP. The obtained results are aligned with recent experimental findings. This study would be helpful in designing customized nanoparticles for cosmetic and transdermal drug delivery application. PMID:28349970

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

NASA Astrophysics Data System (ADS)

Zhang, Luning; Zhou, Mingfei

2000-06-01

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

Dynamics Sampling in Transition Pathway Space.

PubMed

Zhou, Hongyu; Tao, Peng

2018-01-09

The minimum energy pathway contains important information describing the transition between two states on a potential energy surface (PES). Chain-of-states methods were developed to efficiently calculate minimum energy pathways connecting two stable states. In the chain-of-states framework, a series of structures are generated and optimized to represent the minimum energy pathway connecting two states. However, multiple pathways may exist connecting two existing states and should be identified to obtain a full view of the transitions. Therefore, we developed an enhanced sampling method, named as the direct pathway dynamics sampling (DPDS) method, to facilitate exploration of a PES for multiple pathways connecting two stable states as well as addition minima and their associated transition pathways. In the DPDS method, molecular dynamics simulations are carried out on the targeting PES within a chain-of-states framework to directly sample the transition pathway space. The simulations of DPDS could be regulated by two parameters controlling distance among states along the pathway and smoothness of the pathway. One advantage of the chain-of-states framework is that no specific reaction coordinates are necessary to generate the reaction pathway, because such information is implicitly represented by the structures along the pathway. The chain-of-states setup in a DPDS method greatly enhances the sufficient sampling in high-energy space between two end states, such as transition states. By removing the constraint on the end states of the pathway, DPDS will also sample pathways connecting minima on a PES in addition to the end points of the starting pathway. This feature makes DPDS an ideal method to directly explore transition pathway space. Three examples demonstrate the efficiency of DPDS methods in sampling the high-energy area important for reactions on the PES.

Ab Initio and Analytic Intermolecular Potentials for Ar–CH3OH

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

Tasic, Uros; Alexeev, Yuri; Vayner, Grigoriy

2006-09-20

Ab initio calculations at the CCSD(T)/aug-cc-pVTZ level of theory were used to characterize the Ar–CH₃y6tOH intermolecular potential energy surface (PES). Potential energy curves were calculated for four different Ar + CH₃OH orientations and used to derive an analytic function for the intermolecular PES. A sum of Ar–C, Ar–O, Ar–H(C), and Ar–H(O) two-body potentials gives an excellent fit to these potential energy curves up to 100 kcal mol¯¹, and adding an additional r¯¹n term to the Buckingham two-body potential results in only a minor improvement in the fit. Three Ar–CH₃OH van der Waals minima were found from the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ calculations. Themore » structure of the global minimum is in overall good agreement with experiment (X.-C. Tan, L. Sun and R. L. Kuczkowski, J. Mol. Spectrosc., 1995, 171, 248). It is T-shaped with the hydroxyl H-atom syn with respect to Ar. Extrapolated to the complete basis set (CBS) limit, the global minimum has a well depth of 0.72 kcal mol¯¹ with basis set superposition error (BSSE) correction. The aug-cc-pVTZ basis set gives a well depth only 0.10 kcal mol¯¹ smaller than this value. The well depths of the other two minima are within 0.16 kcal mol¯¹ of the global minimum. The analytic Ar–CH₃OH intermolecular potential also identifies these three minima as the only van der Waals minima and the structures predicted by the analytic potential are similar to the ab initio structures. The analytic potential identifies the same global minimum and the predicted well depths for the minima are within 0.05 kcal mol¯1 of the ab initio values. Combining this Ar–CH₃OH intermolecular potential with a potential for a OH-terminated alkylthiolate self-assembled monolayer surface (i.e., HO-SAM) provides a potential to model Ar + HO-SAM collisions.« less

KF post-deposition treatment of industrial Cu(In, Ga)(S, Se) 2 thin-film surfaces: Modifying the chemical and electronic structure

DOE PAGES

Mezher, Michelle; Mansfield, Lorelle M.; Horsley, Kimberly; ...

2017-08-14

The chemical and electronic structures of industrial chalcopyrite photovoltaic absorbers after KF post-deposition treatment (KF-PDT) are investigated using electron spectroscopies to probe the occupied and unoccupied electronic states. In contrast to a variety of recent publications on the impact of KF-PDT, this study focuses on industrial Cu(In,Ga)(S,Se) 2 absorbers that also contain sulfur at the surface. We find that the KF-PDT removes surface adsorbates and oxides and also observe a change in the S/Se ratio. Furthermore, the KF-PDT leads to a Cu reduction at the surface but to a much lower degree than the strongly Cu-depleted or even Cu-free surfacesmore » reported for (non-industrial) sulfur-free Cu(In,Ga)Se 2 absorbers. Furthermore, the valence band maximum at the surface is found at a lower energy compared to the untreated absorber, and the conduction band minimum is found at a higher energy, overall revealing a widening of the bandgap in the surface region.« less

KF post-deposition treatment of industrial Cu(In, Ga)(S, Se) 2 thin-film surfaces: Modifying the chemical and electronic structure

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

Mezher, Michelle; Mansfield, Lorelle M.; Horsley, Kimberly

The chemical and electronic structures of industrial chalcopyrite photovoltaic absorbers after KF post-deposition treatment (KF-PDT) are investigated using electron spectroscopies to probe the occupied and unoccupied electronic states. In contrast to a variety of recent publications on the impact of KF-PDT, this study focuses on industrial Cu(In,Ga)(S,Se) 2 absorbers that also contain sulfur at the surface. We find that the KF-PDT removes surface adsorbates and oxides and also observe a change in the S/Se ratio. Furthermore, the KF-PDT leads to a Cu reduction at the surface but to a much lower degree than the strongly Cu-depleted or even Cu-free surfacesmore » reported for (non-industrial) sulfur-free Cu(In,Ga)Se 2 absorbers. Furthermore, the valence band maximum at the surface is found at a lower energy compared to the untreated absorber, and the conduction band minimum is found at a higher energy, overall revealing a widening of the bandgap in the surface region.« less

High-Energy Atmospheric Reentry Test Aerothermodynamic Analysis

NASA Technical Reports Server (NTRS)

Mazaheri, Alireza

2013-01-01

This paper presents an assessment of the aerothermodynamic environment around an 8.3 meter High Energy Atmospheric Reentry Test (HEART) vehicle. This study generated twelve nose shape configurations and compared their responses at the peak heating trajectory point against the baseline nose shape. The heat flux sensitivity to the angle of attack variations are also discussed. The possibility of a two-piece Thermal Protection System (TPS) design at the nose is also considered, as are the surface catalytic affects of the aeroheating environment of such configuration. Based on these analyses, an optimum nose shape is proposed to minimize the surface heating. A recommendation is also made for a two-piece TPS design, for which the surface catalytic uncertainty associated with the jump in heating at the nose-IAD juncture is reduced by a minimum of 93%. In this paper, the aeroshell is assumed to be rigid and the inflatable fluid interaction effect is left for future investigations

Understanding Gauss’s law using spreadsheets

NASA Astrophysics Data System (ADS)

Baird, William H.

2013-09-01

Some of the results from the electrostatics portion of introductory physics are particularly difficult for students to understand and/or believe. For students who have yet to take vector calculus, Gauss’s law is far from obvious and may seem more difficult than Coulomb’s. When these same students are told that the minimum potential energy for charges added to a conductor is realized when all charges are on the surface, they may have a hard time believing that the energy would not be lowered if just one of those charges were moved from the surface to the interior of a conductor. Investigating these ideas using Coulomb’s law and/or the formula for the potential energy of a system of discrete charges might be tempting, but as the number of charges climbs past a few the calculations become tedious. A spreadsheet enables students to perform these for a hundred or more charges and confirm the familiar results.

Reverse Engineering of Oxygen Transport in the Lung: Adaptation to Changing Demands and Resources through Space-Filling Networks

PubMed Central

Hou, Chen; Gheorghiu, Stefan; Huxley, Virginia H.; Pfeifer, Peter

2010-01-01

The space-filling fractal network in the human lung creates a remarkable distribution system for gas exchange. Landmark studies have illuminated how the fractal network guarantees minimum energy dissipation, slows air down with minimum hardware, maximizes the gas- exchange surface area, and creates respiratory flexibility between rest and exercise. In this paper, we investigate how the fractal architecture affects oxygen transport and exchange under varying physiological conditions, with respect to performance metrics not previously studied. We present a renormalization treatment of the diffusion-reaction equation which describes how oxygen concentrations drop in the airways as oxygen crosses the alveolar membrane system. The treatment predicts oxygen currents across the lung at different levels of exercise which agree with measured values within a few percent. The results exhibit wide-ranging adaptation to changing process parameters, including maximum oxygen uptake rate at minimum alveolar membrane permeability, the ability to rapidly switch from a low oxygen uptake rate at rest to high rates at exercise, and the ability to maintain a constant oxygen uptake rate in the event of a change in permeability or surface area. We show that alternative, less than space-filling architectures perform sub-optimally and that optimal performance of the space-filling architecture results from a competition between underexploration and overexploration of the surface by oxygen molecules. PMID:20865052

Self-replenishing ability of cross-linked low surface energy polymer films investigated by a complementary experimental-simulation approach

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

Esteves, A. C. C., E-mail: a.c.c.esteves@tue.nl, E-mail: g.dewith@tue.nl; Lyakhova, K.; Riel, J. M. van

2014-03-28

Nowadays, many self-healing strategies are available for recovering mechanical damage of bulk polymeric materials. The recovery of surface-dependent functionalities on polymer films is, however, equally important and has been less investigated. In this work we study the ability of low surface energy cross-linked poly(ester urethane) networks containing perfluorinated dangling chains to self-replenish their surface, after being submitted to repeated surface damage. For this purpose we used a combined experimental-simulation approach. Experimentally, the cross-linked films were intentionally damaged by cryo-microtoming to remove top layers and create new surfaces which were characterized by water Contact Angle measurements and X-Ray Photoelectron Spectroscopy. Themore » same systems were simultaneously represented by a Dissipative Particles Dynamics simulation method, where the damage was modeled by removing the top film layers in the simulation box and replacing it by new “air” beads. The influence of different experimental parameters, such as the concentration of the low surface energy component and the molecular mobility span of the dangling chains, on the surface recovery is discussed. The combined approach reveals important details of the self-replenishing ability of damaged polymer films such as the occurrence of multiple-healing events, the self-replenishing efficiency, and the minimum “healing agent” concentration for a maximum recovery.« less

High level theoretical study of benzene-halide adducts: the importance of C-H-anion hydrogen bonding.

PubMed

Coletti, Cecilia; Re, Nazzareno

2009-02-26

High level ab initio calculations were performed on the interaction of halide anions (F(-), Cl(-), Br(-), and I(-)) to benzene. For these systems recent experimental and theoretical data are rather scarce, in spite of their growingly acknowledged importance for binding in complex biological systems. We have thus explored the complete basis set limit and the effect of counterpoise basis set superposition error corrections on the minimum geometries and energies of benzene-halide adducts in their possible interaction modes. The binding energy and enthalpy values (ranging from -15.3 kcal/mol for fluoride to -6.1 kcal/mol for iodide) show that the hydrogen bonding occurring in these complexes cannot be described as a weak interaction. We have furthermore investigated the topology of the minima and of other selected sections of the potential energy surface, so to gain further insight on the nature of the halide-benzene interaction. In particular, the geometry corresponding to the C(6v) symmetry, although being overall repulsive, has displayed the unprecedented presence of a small flex (a minimum in C(6v) symmetry) with interaction energy close to zero or slightly attractive.

Counter-current thermocapillary migration of bubbles in self-rewetting liquids

NASA Astrophysics Data System (ADS)

Nazareth, R.; Saenz, P.; Sefiane, K.; Kim, J.; Valluri, P.

2016-11-01

In this work, we study the counter-current thermocapillary propulsion of a suspended bubble in the fluid flowing inside a channel subject to an axial temperature gradient when the surface tension dependence on temperature is non-monotonic. We use direct numerical simulations to address the two-phase conservation of mass, momentum and energy with a volume-of-fluid method to resolve the deformable interface. Two distinct regimes of counter-current bubble migration are characterized: i) "exponential decay" where the bubble decelerates rapidly until it comes to a halt at the spatial position corresponding to the minimum surface tension and ii) "sustained oscillations" where the bubble oscillates about the point of minimum surface tension. We illustrate how these sustained oscillations arise at low capillary number O(10-5) and moderate Reynolds number O(10) and, they are dampened by viscosity at lower Reynolds number. These results are in agreement with the experiments by Shanahan and Sefiane (Sci. Rep. 4, 2014). The work was supported by the Science without Borders program from CAPES agency of Brazilian Ministry of Education and the European Commission's Thermapower Project (294905).

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.

Modeling thermal performance of exterior walls retrofitted from insulation and modified laterite based bricks materials

NASA Astrophysics Data System (ADS)

Wati, Elvis; Meukam, Pierre; Damfeu, Jean Claude

2017-12-01

Uninsulated concrete block walls commonly found in tropical region have to be retrofitted to save energy. The thickness of insulation layer used can be reduced with the help of modified laterite based bricks layer (with the considerably lower thermal conductivity than that of concrete block layer) during the retrofit building fabrics. The aim of this study is to determine the optimum location and distribution of different materials. The investigation is carried out under steady periodic conditions under the climatic conditions of Garoua in Cameroon using a Simulink model constructed from H-Tools (the library of Simulink models). Results showed that for the continuous air-conditioned space, the best wall configuration from the maximum time lag, minimum decrement factor and peak cooling transmission load perspective, is dividing the insulation layer into two layers and placing one at the exterior surface and the other layer between the two different massive layers with the modified laterite based bricks layer at the interior surface. For intermittent cooling space, the best wall configuration from the minimum energy consumption depends on total insulation thickness. For the total insulation thickness less than 8 cm approximately, the best wall configuration is placing the half layer of insulation material at the interior surface and the other half between the two different massive layers with the modified earthen material at the exterior surface. Results also showed that, the optimum insulation thickness calculated from the yearly cooling transmission (estimated only during the occupied period) and some economic considerations slightly depends on the location of that insulation.

Atomistic Modeling of Surface and Bulk Properties of Cu, Pd and the Cu-Pd System

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Garces, Jorge E.; Noebe, Ronald D.; Abel, Phillip; Mosca, Hugo O.; Gray, Hugh R. (Technical Monitor)

2002-01-01

The BFS (Bozzolo-Ferrante-Smith) method for alloys is applied to the study of the Cu-Pd system. A variety of issues are analyzed and discussed, including the properties of pure Cu or Pd crystals (surface energies, surface relaxations), Pd/Cu and Cu/Pd surface alloys, segregation of Pd (or Cu) in Cu (or Pd), concentration dependence of the lattice parameter of the high temperature fcc CuPd solid solution, the formation and properties of low temperature ordered phases, and order-disorder transition temperatures. Emphasis is made on the ability of the method to describe these properties on the basis of a minimum set of BFS universal parameters that uniquely characterize the Cu-Pd system.

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

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.

Conical intersections of free energy surfaces in solution: Effect of electron correlation on a protonated Schiff base in methanol solution

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

Mori, Toshifumi; Nakano, Katsuhiro; Kato, Shigeki

2010-08-14

The minimum energy conical intersection (MECI) optimization method with taking account of the dynamic electron correlation effect [T. Mori and S. Kato, Chem. Phys. Lett. 476, 97 (2009)] is extended to locate the MECI of nonequilibrium free energy surfaces in solution. A multistate electronic perturbation theory is introduced into the nonequilibrium free energy formula, which is defined as a function of solute and solvation coordinates. The analytical free energy gradient and interstate coupling vectors are derived, and are applied to locate MECIs in solution. The present method is applied to study the cis-trans photoisomerization reaction of a protonated Schiff basemore » molecule (PSB3) in methanol (MeOH) solution. It is found that the effect of dynamic electron correlation largely lowers the energy of S{sub 1} state. We also show that the solvation effect strongly stabilizes the MECI obtained by twisting the terminal C=N bond to become accessible in MeOH solution, whereas the conical intersection is found to be unstable in gas phase. The present study indicates that both electron correlation and solvation effects are important in the photoisomerization reaction of PSB3. The effect of counterion is also examined, and seems to be rather small in solution. The structures of free energy surfaces around MECIs are also discussed.« less

Static black hole and vacuum energy: thin shell and incompressible fluid

NASA Astrophysics Data System (ADS)

Ho, Pei-Ming; Matsuo, Yoshinori

2018-03-01

With the back reaction of the vacuum energy-momentum tensor consistently taken into account, we study static spherically symmetric black-hole-like solutions to the semi-classical Einstein equation. The vacuum energy is assumed to be given by that of 2-dimensional massless scalar fields, as a widely used model in the literature for black holes. The solutions have no horizon. Instead, there is a local minimum in the radius. We consider thin shells as well as incompressible fluid as the matter content of the black-hole-like geometry. The geometry has several interesting features due to the back reaction of vacuum energy. In particular, Buchdahl's inequality can be violated without divergence in pressure, even if the surface is below the Schwarzschild radius. At the same time, the surface of the star can not be far below the Schwarzschild radius for a density not much higher than the Planck scale, and the proper distance from its surface to the origin can be very short even for very large Schwarzschild radius. The results also imply that, contrary to the folklore, in principle the Boulware vacuum can be physical for black holes.

Adsorption and solvation of ethanol at the water liquid-vapor interface: a molecular dynamics study

NASA Technical Reports Server (NTRS)

Wilson, M. A.; Pohorille, A.

1997-01-01

The free energy profiles of methanol and ethanol at the water liquid-vapor interface at 310K were calculated using molecular dynamics computer simulations. Both alcohols exhibit a pronounced free energy minimum at the interface and, therefore, have positive adsorption at this interface. The surface excess was computed from the Gibbs adsorption isotherm and was found to be in good agreement with experimental results. Neither compound exhibits a free energy barrier between the bulk and the surface adsorbed state. Scattering calculations of ethanol molecules from a gas phase thermal distribution indicate that the mass accommodation coefficient is 0.98, and the molecules become thermalized within 10 ps of striking the interface. It was determined that the formation of the solvation structure around the ethanol molecule at the interface is not the rate-determining step in its uptake into water droplets. The motion of an ethanol molecule in a water lamella was followed for 30 ns. The time evolution of the probability distribution of finding an ethanol molecule that was initially located at the interface is very well described by the diffusion equation on the free energy surface.

Drop impact on spherical soft surfaces

NASA Astrophysics Data System (ADS)

Chen, Simeng; Bertola, Volfango

2017-08-01

The impact of water drops on spherical soft surfaces is investigated experimentally through high-speed imaging. The effect of a convex compliant surface on the dynamics of impacting drops is relevant to various applications, such as 3D ink-jet printing, where drops of fresh material impact on partially cured soft substrates with arbitrary shape. Several quantities which characterize the morphology of impacting drops are measured through image-processing, including the maximum and minimum spreading angles, length of the wetted curve, and dynamic contact angle. In particular, the dynamic contact angle is measured using a novel digital image-processing scheme based on a goniometric mask, which does not require edge fitting. It is shown that the surface with a higher curvature enhances the retraction of the spreading drop; this effect may be due to the difference of energy dissipation induced by the curvature of the surface. In addition, the impact parameters (elastic modulus, diameter ratio, and Weber number) are observed to significantly affect the dynamic contact angle during impact. A quantitative estimation of the deformation energy shows that it is significantly smaller than viscous dissipation.

Study of Cs/NF3 adsorption on GaN (0 0 1) surface

NASA Astrophysics Data System (ADS)

Diao, Yu; Liu, Lei; Xia, Sihao; Kong, Yike

2017-03-01

To investigate the optoelectronics properties of Cs/NF3 adsorption on GaN (0 0 1) photocathode surface, different adsorption models of Cs-only, Cs/O, Cs/NF3 adsorption on GaN clean surface were established, respectively. Atomic structures, work function, adsorption energy, E-Mulliken charge distribution, density of states and optical properties of all these adsorption systems were calculated using first principles. Compared with Cs/O co-adsorption, Cs/NF3 co-adsorption show better stability and more decline of work function, which is more beneficial for photoemission efficiency. Besides, surface band structures of Cs/NF3 co-adsorption system exhibit metal properties, implying good conductivity. Meanwhile, near valence band minimum of Cs/NF3 co-adsorption system, more acceptor levels emerges to form a p-type emission surface, which is conductive to the escape of photoelectrons. In addition, imaginary part of dielectric function curve and absorption curve of Cs/NF3 co-adsorption system both move towards lower energy side. This work can direct the optimization of activation process of NEA GaN photocathode.

Comparison of Three Operative Models for Estimating the Surface Water Deficit using ASTER Reflective and Thermal Data

PubMed Central

García, Mónica; Villagarcía, Luis; Contreras, Sergio; Domingo, Francisco; Puigdefábregas, Juan

2007-01-01

Three operative models with minimum input data requirements for estimating the partition of available surface energy into sensible and latent heat flux using ASTER data have been evaluated in a semiarid area in SE Spain. The non-evaporative fraction (NEF) is proposed as an indicator of the surface water deficit. The best results were achieved with NEF estimated using the “Simplified relationship” for unstable conditions (NEFSeguin) and with the S-SEBI (Simplified Surface Energy Balance Index) model corrected for atmospheric conditions (NEFS-SEBIt,) which both produced equivalent results. However, results with a third model, NEFCarlson, that estimates the exchange coefficient for sensible heat transfer from NDVI, were unrealistic for sites with scarce vegetation cover. These results are very promising for an operative monitoring of the surface water deficit, as validation with field data shows reasonable errors, within those reported in the literature (RMSE were 0.18 and 0.11 for the NEF, and 29.12 Wm-2 and 25.97 Wm-2 for sensible heat flux, with the Seguin and S-SEBIt models, respectively).

Table of superdeformed nuclear bands and fission isomers

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

Firestone, R.B.; Singh, B.

A minimum in the second potential well of deformed nuclei was predicted and the associated shell gaps are illustrated in the harmonic oscillator potential shell energy surface calculations shown in this report. A strong superdeformed minimum in {sup 152}Dy was predicted for {beta}{sub 2}-0.65. Subsequently, a discrete set of {gamma}-ray transitions in {sup 152}DY was observed and, assigned to the predicted superdeformed band. Extensive research at several laboratories has since focused on searching for other mass regions of large deformation. A new generation of {gamma}-ray detector arrays is already producing a wealth of information about the mechanisms for feeding andmore » deexciting superdeformed bands. These bands have been found in three distinct regions near A=l30, 150, and 190. This research extends upon previous work in the actinide region near A=240 where fission isomers were identified and also associated with the second potential well. Quadrupole moment measurements for selected cases in each mass region are consistent with assigning the bands to excitations in the second local minimum. As part of our committment to maintain nuclear structure data as current as possible in the Evaluated Nuclear Structure Reference File (ENSDF) and the Table of Isotopes, we have updated the information on superdeformed nuclear bands. As of April 1994, we have complied data from 86 superdeformed bands and 46 fission isomers identified in 73 nuclides for this report. For each nuclide there is a complete level table listing both normal and superdeformed band assignments; level energy, spin, parity, half-life, magneto moments, decay branchings; and the energies, final levels, relative intensities, multipolarities, and mixing ratios for transitions deexciting each level. Mass excess, decay energies, and proton and neutron separation energies are also provided from the evaluation of Audi and Wapstra.« less

Harmonic Fourier beads method for studying rare events on rugged energy surfaces.

PubMed

Khavrutskii, Ilja V; Arora, Karunesh; Brooks, Charles L

2006-11-07

We present a robust, distributable method for computing minimum free energy paths of large molecular systems with rugged energy landscapes. The method, which we call harmonic Fourier beads (HFB), exploits the Fourier representation of a path in an appropriate coordinate space and proceeds iteratively by evolving a discrete set of harmonically restrained path points-beads-to generate positions for the next path. The HFB method does not require explicit knowledge of the free energy to locate the path. To compute the free energy profile along the final path we employ an umbrella sampling method in two generalized dimensions. The proposed HFB method is anticipated to aid the study of rare events in biomolecular systems. Its utility is demonstrated with an application to conformational isomerization of the alanine dipeptide in gas phase.

Multi-heme cytochromes provide a pathway for survival in energy-limited environments

PubMed Central

Deng, Xiao; Dohmae, Naoshi; Nealson, Kenneth H.; Hashimoto, Kazuhito; Okamoto, Akihiro

2018-01-01

Bacterial reduction of oxidized sulfur species (OSS) is critical for energy production in anaerobic marine subsurfaces. In organic-poor sediments, H2 has been considered as a major energy source for bacterial respiration. We identified outer-membrane cytochromes (OMCs) that are broadly conserved in sediment OSS-respiring bacteria and enable cells to directly use electrons from insoluble minerals via extracellular electron transport. Biochemical, transcriptomic, and microscopic analyses revealed that the identified OMCs were highly expressed on the surface of cells and nanofilaments in response to electron donor limitation. This electron uptake mechanism provides sufficient but minimum energy to drive the reduction of sulfate and other OSS. These results suggest a widespread mechanism for survival of OSS-respiring bacteria via electron uptake from solid minerals in energy-poor marine sediments. PMID:29464208

Charge transfer excitons and image potential states on organic semiconductor surfaces

NASA Astrophysics Data System (ADS)

Yang, Qingxin; Muntwiler, Matthias; Zhu, X.-Y.

2009-09-01

We report two types of excited electronic states on organic semiconductor surfaces: image potential states (IPS) and charge transfer excitons (CTE). In the former, an excited electron is localized in the surface-normal direction by the image potential and delocalized in the surface plane. In the latter, the electron is localized in all directions by both the image potential and the Coulomb potential from a photogenerated hole on an organic molecule. We use crystalline pentacene and tetracene surfaces as model systems, and time- and angle-resolved two-photon photoemission spectroscopy to probe the energetics and dynamics of both the IPS and the CTE states. On either pentacene or tetracene surfaces, we observe delocalized image bands and a series of CT excitons with binding energies <0.5eV below the image-band minimum. The binding energies of these CT excitons agree well with solutions to the atomic-H-like Schrödinger equation based on the image potential and the electron-hole Coulomb potential. We hypothesize that the formation of CT excitons should be general to the surfaces of organic semiconductors where the relatively narrow valance-band width facilitates the localization of the hole and the low dielectric constant ensures strong electron-hole attraction.

Ab Initio Cluster Calculations for the Adsorption of Small Molecules on Oxide Surfaces - from Single Molecules to Monolayers

NASA Astrophysics Data System (ADS)

Pykavy, M.; Staemmler, V.; Rittner, F.

2000-04-01

Quantum chemical ab initio cluster calculations were performed for the adsorption of small molecules on metal oxide surfaces. Two systems were studied in detail: The adsorption of N2 on the (110) surface plane of TiO2 (rutile) and the adsorption of CO on the polar (0001) surface of Cr2O3. In both cases a full five-dimensional potential for the interaction of a single molecule with the respective surface was calculated. For N2/TiO2 (110) the minimum was found for the end-on adsorption of N2 atop a coordinately unsaturated surface Ti atom, with an adsorption energy of (35 ± 5) kJ/mol. In the case of CO/Cr2O3 (0001) the CO molecule is adsorbed strongly tilted (almost side-on) along a line connecting two Cr3+ ions at the surface; the calculated adsorption energy is 22 kJ/mol. In conjunction with empirical pair potentials for the N2/N2 and CO/CO interaction in the gas phase, Monte Carlo simulations were carried out to determine adsorption isotherms and the geometric structure of adsorbed monolayers.

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.

Phase inversion and frequency doubling of reflection high-energy electron diffraction intensity oscillations in the layer-by-layer growth of complex oxides

NASA Astrophysics Data System (ADS)

Mao, Zhangwen; Guo, Wei; Ji, Dianxiang; Zhang, Tianwei; Gu, Chenyi; Tang, Chao; Gu, Zhengbin; Nie*, Yuefeng; Pan, Xiaoqing

In situ reflection high-energy electron diffraction (RHEED) and its intensity oscillations are extremely important for the growth of epitaxial thin films with atomic precision. The RHEED intensity oscillations of complex oxides are, however, rather complicated and a general model is still lacking. Here, we report the unusual phase inversion and frequency doubling of RHEED intensity oscillations observed in the layer-by-layer growth of SrTiO3 using oxide molecular beam epitaxy. In contacts to the common understanding that the maximum(minimum) intensity occurs at SrO(TiO2) termination, respectively, we found that both maximum or minimum intensities can occur at SrO, TiO2, or even incomplete terminations depending on the incident angle of the electron beam, which raises a fundamental question if one can rely on the RHEED intensity oscillations to precisely control the growth of thin films. A general model including surface roughness and termination dependent mean inner potential qualitatively explains the observed phenomena, and provides the answer to the question how to prepare atomically and chemically precise surface/interfaces using RHEED oscillations for complex oxides. We thank National Basic Research Program of China (No. 11574135, 2015CB654901) and the National Thousand-Young-Talents Program.

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.

A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H2

NASA Astrophysics Data System (ADS)

Denis-Alpizar, Otoniel; Kalugina, Yulia; Stoecklin, Thierry; Vera, Mario Hernández; Lique, François

2013-12-01

We present a new four-dimensional potential energy surface for the collisional excitation of HCN by H2. Ab initio calculations of the HCN-H2 van der Waals complex, considering both molecules as rigid rotors, were carried out at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12a] level of theory using an augmented correlation-consistent triple zeta (aVTZ) basis set. The equilibrium structure is linear HCN-H2 with the nitrogen pointing towards H2 at an intermolecular separation of 7.20 a0. The corresponding well depth is -195.20 cm-1. A secondary minimum of -183.59 cm-1 was found for a T-shape configuration with the H of HCN pointing to the center of mass of H2. We also determine the rovibrational energy levels of the HCN-para-H2 and HCN-ortho-H2 complexes. The calculated dissociation energies for the para and ortho complexes are 37.79 cm-1 and 60.26 cm-1, respectively. The calculated ro-vibrational transitions in the HCN-H2 complex are found to agree by more than 0.5% with the available experimental data, confirming the accuracy of the potential energy surface.

Ablative Laser Propulsion Using Multi-Layered Material Systems

NASA Technical Reports Server (NTRS)

Nehls, Mary; Edwards, David; Gray, Perry; Schneider, T.

2002-01-01

Experimental investigations are ongoing to study the force imparted to materials when subjected to laser ablation. When a laser pulse of sufficient energy density impacts a material, a small amount of the material is ablated. A torsion balance is used to measure the momentum produced by the ablation process. The balance consists of a thin metal wire with a rotating pendulum suspended in the middle. The wire is fixed at both ends. Recently, multi-layered material systems were investigated. These multi-layered materials were composed of a transparent front surface and opaque sub surface. The laser pulse penetrates the transparent outer surface with minimum photon loss and vaporizes the underlying opaque layer.

Reflective insulating blinds for windows and the like

DOEpatents

Barnes, P.R.; Shapira, H.B.

1979-12-07

Energy-conserving window blinds are provided. The blinds are fabricated from coupled and adjustable slats, each slat having an insulation layer and a reflective surface to face outwardly when the blinds are closed. A range of desired light and air transmission may be selected with the reflective surfaces of the slats adapted to direct sunlight upward toward the ceiling when the blinds are open. When the blinds are closed, the insulation of the slats reduces the heat loss or gain produced by the windows. If desired, the reflective surfaces of the slats may be concave. The edges of the slats are designed to seal against adjacent slats when the blinds are closed to ensure minimum air flow between slats.

Reflective insulating blinds for windows and the like

DOEpatents

Barnes, Paul R.; Shapira, Hanna B.

1981-01-01

Energy-conserving window blinds are provided. The blinds are fabricated from coupled and adjustable slats, each slat having an insulation layer and a reflective surface to face outwardly when the blinds are closed. A range of desired light and air transmission may be selected with the reflective surfaces of the slats adapted to direct sunlight upward toward the ceiling when the blinds are open. When the blinds are closed, the insulation of the slats reduces the heat loss or gain produced by the windows. If desired, the reflective surfaces of the slats may be concave. The edges of the slats are designed to seal against adjacent slats when the blinds are closed to ensure minimum air flow between slats.

Discrete Element Method Simulation of a Boulder Extraction From an Asteroid

NASA Technical Reports Server (NTRS)

Kulchitsky, Anton K.; Johnson, Jerome B.; Reeves, David M.; Wilkinson, Allen

2014-01-01

The force required to pull 7t and 40t polyhedral boulders from the surface of an asteroid is simulated using the discrete element method considering the effects of microgravity, regolith cohesion and boulder acceleration. The connection between particle surface energy and regolith cohesion is estimated by simulating a cohesion sample tearing test. An optimal constant acceleration is found where the peak net force from inertia and cohesion is a minimum. Peak pulling forces can be further reduced by using linear and quadratic acceleration functions with up to a 40% reduction in force for quadratic acceleration.

Heteroaromatic π-Stacking Energy Landscapes

PubMed Central

2014-01-01

In this study we investigate π-stacking interactions of a variety of aromatic heterocycles with benzene using dispersion corrected density functional theory. We calculate extensive potential energy surfaces for parallel-displaced interaction geometries. We find that dispersion contributes significantly to the interaction energy and is complemented by a varying degree of electrostatic interactions. We identify geometric preferences and minimum interaction energies for a set of 13 5- and 6-membered aromatic heterocycles frequently encountered in small drug-like molecules. We demonstrate that the electrostatic properties of these systems are a key determinant for their orientational preferences. The results of this study can be applied in lead optimization for the improvement of stacking interactions, as it provides detailed energy landscapes for a wide range of coplanar heteroaromatic geometries. These energy landscapes can serve as a guide for ring replacement in structure-based drug design. PMID:24773380

Computational modeling of carbohydrate recognition in protein complex

NASA Astrophysics Data System (ADS)

Ishida, Toyokazu

2017-11-01

To understand the mechanistic principle of carbohydrate recognition in proteins, we propose a systematic computational modeling strategy to identify complex carbohydrate chain onto the reduced 2D free energy surface (2D-FES), determined by MD sampling combined with QM/MM energy corrections. In this article, we first report a detailed atomistic simulation study of the norovirus capsid proteins with carbohydrate antigens based on ab initio QM/MM combined with MD-FEP simulations. The present result clearly shows that the binding geometries of complex carbohydrate antigen are determined not by one single, rigid carbohydrate structure, but rather by the sum of averaged conformations mapped onto the minimum free energy region of QM/MM 2D-FES.

Associative polymers bridging between layers of multilamellar vesicles.

NASA Astrophysics Data System (ADS)

Choi, Seo; Bhatia, Surita

2006-03-01

Multilamellar vesicles can be found in a variety of pharmaceutical formulations, personal care products, and home care products. Hydrophobically modified associative polymers are often used to stabilize the vesicles or to control the rheological properties of these formulations. The hydrophobic groups are expected to insert themselves into the vesicle bilayers. Recent experimental work shows that hydrophobically modified polymers may from bridges between vesicles or may bridge between layers of a single vesicle. The latter configuration forces an interlayer spacing roughly equal to the radius of gyration of the backbone between associative groups. We have performed simple mean-field calculations on ideal telechelic associative polymers between concentric spherical surfaces. We find that the free energy per chain has an attractive minimum when the layer spacing is approximately N^1/2l, which is consistent with experimental results. The depth of the minimum depends on both chain length and curvature, and as expected when the curvature becomes small, the result for telechelic chains between flat surfaces is recovered.

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.

Universal energy relations and metal/ceramic interfaces

NASA Technical Reports Server (NTRS)

Smith, John R.; Schlosser, Herbert; Ferrante, John

1990-01-01

Known general relationships between pertinent variables are applied to investigate metal-ceramic interfaces. The adhesive energy is determined. The electronic exchange-correlation energy is found to be the dominant attractive term in the total energy. Results for the adhesive energy are obtained for junctions of all combinations of the low index surfaces of Al,Na, Mg, and Zn. This leads to a variety of curves, all with a single minimum of separation and equilibrium binding energy. Scaling results for 10 contacts fall closely onto a single curve, a universal energy relation for adhesion. The scaled chemisorption curves fall accurately on the same universal form that was found for adhesion. For the case of cohesion, all-first principle results are scaled and again all scaled curves for a variety of metals fall accurately on the universal form for adhesion and chemisorption. An intimate relationship between the energetics of solids and molecules is inferred.

Dark matter sterile neutrinos in stellar collapse: Alteration of energy/lepton number transport, and a mechanism for supernova explosion enhancement

NASA Astrophysics Data System (ADS)

Hidaka, Jun; Fuller, George M.

2006-12-01

We investigate matter-enhanced Mikheyev-Smirnov-Wolfenstein (MSW) active-sterile neutrino conversion in the νe⇌νs channel in the collapse of the iron core of a presupernova star. For values of sterile neutrino rest mass ms and vacuum mixing angle θ (specifically, 0.5keV5×10-12) which include those required for viable sterile neutrino dark matter, our one-zone in-fall phase collapse calculations show a significant reduction in core lepton fraction. This would result in a smaller homologous core and therefore a smaller initial shock energy, disfavoring successful shock reheating and the prospects for an explosion. However, these calculations also suggest that the MSW resonance energy can exhibit a minimum located between the center and surface of the core. In turn, this suggests a post-core-bounce mechanism to enhance neutrino transport and neutrino luminosities at the core surface and thereby augment shock reheating: (1) scattering-induced or coherent MSW νe→νs conversion occurs deep in the core, at the first MSW resonance, where νe energies are large (˜150MeV); (2) the high energy νs stream outward at near light speed; (3) they deposit their energy when they encounter the second MSW resonance νs→νe just below the proto-neutron star surface.

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.

Anomalous contact angle hysteresis of a captive bubble: advancing contact line pinning.

PubMed

Hong, Siang-Jie; Chang, Feng-Ming; Chou, Tung-He; Chan, Seong Heng; Sheng, Yu-Jane; Tsao, Heng-Kwong

2011-06-07

Contact angle hysteresis of a sessile drop on a substrate consists of continuous invasion of liquid phase with the advancing angle (θ(a)) and contact line pinning of liquid phase retreat until the receding angle (θ(r)) is reached. Receding pinning is generally attributed to localized defects that are more wettable than the rest of the surface. However, the defect model cannot explain advancing pinning of liquid phase invasion driven by a deflating bubble and continuous retreat of liquid phase driven by the inflating bubble. A simple thermodynamic model based on adhesion hysteresis is proposed to explain anomalous contact angle hysteresis of a captive bubble quantitatively. The adhesion model involves two solid–liquid interfacial tensions (γ(sl) > γ(sl)′). Young’s equation with γ(sl) gives the advancing angle θ(a) while that with γ(sl)′ due to surface rearrangement yields the receding angle θ(r). Our analytical analysis indicates that contact line pinning represents frustration in surface free energy, and the equilibrium shape corresponds to a nondifferential minimum instead of a local minimum. On the basis of our thermodynamic model, Surface Evolver simulations are performed to reproduce both advancing and receding behavior associated with a captive bubble on the acrylic glass.

Sink fast and swim harder! Round-trip cost-of-transport for buoyant divers.

PubMed

Miller, Patrick J O; Biuw, Martin; Watanabe, Yuuki Y; Thompson, Dave; Fedak, Mike A

2012-10-15

Efficient locomotion between prey resources at depth and oxygen at the surface is crucial for breath-hold divers to maximize time spent in the foraging layer, and thereby net energy intake rates. The body density of divers, which changes with body condition, determines the apparent weight (buoyancy) of divers, which may affect round-trip cost-of-transport (COT) between the surface and depth. We evaluated alternative predictions from external-work and actuator-disc theory of how non-neutral buoyancy affects round-trip COT to depth, and the minimum COT speed for steady-state vertical transit. Not surprisingly, the models predict that one-way COT decreases (increases) when buoyancy aids (hinders) one-way transit. At extreme deviations from neutral buoyancy, gliding at terminal velocity is the minimum COT strategy in the direction aided by buoyancy. In the transit direction hindered by buoyancy, the external-work model predicted that minimum COT speeds would not change at greater deviations from neutral buoyancy, but minimum COT speeds were predicted to increase under the actuator disc model. As previously documented for grey seals, we found that vertical transit rates of 36 elephant seals increased in both directions as body density deviated from neutral buoyancy, indicating that actuator disc theory may more closely predict the power requirements of divers affected by gravity than an external work model. For both models, minor deviations from neutral buoyancy did not affect minimum COT speed or round-trip COT itself. However, at body-density extremes, both models predict that savings in the aided direction do not fully offset the increased COT imposed by the greater thrusting required in the hindered direction.

Inherent structures of crystalline pentacene

NASA Astrophysics Data System (ADS)

Della Valle, Raffaele Guido; Venuti, Elisabetta; Brillante, Aldo; Girlando, Alberto

2003-01-01

Using a quasi-Monte Carlo scheme, we search the potential energy surface of crystalline pentacene to sample its local minima, which represent the "inherent" structures, i.e., the possible configurations of mechanical equilibrium. The system is described in terms of rigid molecules interacting through a standard atom-atom potential model. Several hundreds of distinct minima are encountered, with a surprising variety of structural arrangements. We find that deep minima are easily accessible because they exhibit a favorable energy distribution and their attraction basins tend to be wide. Thanks to these features of the potential surface, the localization the global minimum becomes entirely feasible, allowing reliable a priori predictions of the crystallographic structures. The results for pentacene are very satisfactory. In fact, the two deepest minima correspond to the structures of the two known experimental polymorphs, which are described correctly. Further polymorphs are also likely to exist.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

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

NASA Astrophysics Data System (ADS)

Mitsutake, Ayori; Takano, Hiroshi

2015-09-01

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

A GLOBAL ASSESSMENT OF SOLAR ENERGY RESOURCES: NASA's Prediction of Worldwide Energy Resources (POWER) Project

NASA Astrophysics Data System (ADS)

Zhang, T.; Stackhouse, P. W., Jr.; Chandler, W.; Hoell, J. M.; Westberg, D.; Whitlock, C. H.

2010-12-01

NASA's POWER project, or the Prediction of the Worldwide Energy Resources project, synthesizes and analyzes data on a global scale. The products of the project find valuable applications in the solar and wind energy sectors of the renewable energy industries. The primary source data for the POWER project are NASA's World Climate Research Project (WCRP)/Global Energy and Water cycle Experiment (GEWEX) Surface Radiation Budget (SRB) project (Release 3.0) and the Global Modeling and Assimilation Office (GMAO) Goddard Earth Observing System (GEOS) assimilation model (V 4.0.3). Users of the POWER products access the data through NASA's Surface meteorology and Solar Energy (SSE, Version 6.0) website (http://power.larc.nasa.gov). Over 200 parameters are available to the users. The spatial resolution is 1 degree by 1 degree now and will be finer later. The data covers from July 1983 to December 2007, a time-span of 24.5 years, and are provided as 3-hourly, daily and monthly means. As of now, there have been over 18 million web hits and over 4 million data file downloads. The POWER products have been systematically validated against ground-based measurements, and in particular, data from the Baseline Surface Radiation Network (BSRN) archive, and also against the National Solar Radiation Data Base (NSRDB). Parameters such as minimum, maximum, daily mean temperature and dew points, relative humidity and surface pressure are validated against the National Climate Data Center (NCDC) data. SSE feeds data directly into Decision Support Systems including RETScreen International clean energy project analysis software that is written in 36 languages and has greater than 260,000 users worldwide.

A first-principles study of methyl lactate adsorption on the chiral Cu (643) surface

NASA Astrophysics Data System (ADS)

Yuk, Simuck F.; Asthagiri, Aravind

2014-11-01

We used dispersion-corrected density function theory (DFT) to investigate the enantiospecific adsorption of R- and S-methyl lactate on the chiral Cu (643)R surface. Initial study of methyl lactate adsorbed on the Cu (111) surface revealed that the most strongly bound states are associated with interaction of the hydroxyl and alkoxide group with the surface. Using dispersion-corrected DFT-derived pre-factors and desorption energies within the Redhead analysis predicts peak temperatures that are in relatively good agreement with experimental values for molecular methyl lactate desorption from both the Cu (111) and Cu (643)R surface. The global minimum of S-methyl lactate is more firmly bound by 9.5 kJ/mol over its enantiomer on the Cu (643)R surface, with a peak temperature difference of 25 K versus an experimental value of 12 K.

Dioxygen activation by non-adiabatic oxidative addition to a single metal center [O 2 activation by non-adiabatic oxidative addition to a single metal center

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

Akturk, Eser S.; Yap, Glenn P. A.; Theopold, Klaus H.

2015-10-16

A chromium(I) dinitrogen complex reacts rapidly with O 2 to form the mononuclear dioxo complex [Tp tBu,MeCr V(O) 2] (Tp tBu,Me=hydrotris(3- tert-butyl-5-methylpyrazolyl)borate), whereas the analogous reaction with sulfur stops at the persulfido complex [Tp tBu,MeCr III(S 2)]. The transformation of the putative peroxo intermediate [Tp tBu,MeCr III(O 2)] (S= 3/ 2) into [Tp tBu,MeCr V(O) 2] (S= 1/ 2) is spin-forbidden. The minimum-energy crossing point for the two potential energy surfaces has been identified. Finally, although the dinuclear complex [(Tp tBu,MeCr) 2(μ-O) 2] exists, mechanistic experiments suggest that O 2 activation occurs on a single metal center, by an oxidativemore » addition on the quartet surface followed by crossover to the doublet surface.« less

Factors influencing the mechanism of surfactant catalyzed reaction of vitamin C-ferric chloride hexahydrate system

NASA Astrophysics Data System (ADS)

Farrukh, Muhammad Akhyar; Kauser, Robina; Adnan, Rohana

2013-09-01

The kinetics of vitamin C by ferric chloride hexahydrate has been investigated in the aqueous ethanol solution of basic surfactant viz. octadecylamine (ODA) under pseudo-first order conditions. The critical micelle concentration (CMC) of surfactant was determined by surface tension measurement. The effect of pH (2.5-4.5) and temperature (15-35°C) in the presence and absence of surfactant were investigated. Activation parameters, Δ E a, Δ H #, Δ S #, Δ G ≠, for the reaction were calculated by using Arrhenius and Eyring plot. Surface excess concentration (Γmax), minimum area per surfactant molecule ( A min), average area occupied by each molecule of surfactant ( a), surface pressure at the CMC (Πmax), Gibb's energy of micellization (Δ G M°), Gibb's energy of adsorption (Δ G ad°), were calculated. It was found that the reaction in the presence of surfactant showed faster oxidation rate than the aqueous ethanol solution. Reaction mechanism has been deduced in the presence and absence of surfactant.

Stress dependence of microstructures in experimentally deformed calcite

NASA Astrophysics Data System (ADS)

Platt, John P.; De Bresser, J. H. P.

2017-12-01

Optical measurements of microstructural features in experimentally deformed Carrara marble help define their dependence on stress. These features include dynamically recrystallized grain size (Dr), subgrain size (Sg), minimum bulge size (Lρ), and the maximum scale length for surface-energy driven grain-boundary migration (Lγ). Taken together with previously published data Dr defines a paleopiezometer over the range 15-291 MPa and temperature over the range 500-1000 °C, with a stress exponent of -1.09 (CI -1.27 to -0.95), showing no detectable dependence on temperature. Sg and Dr measured in the same samples are closely similar in size, suggesting that the new grains did not grow significantly after nucleation. Lρ and Lγ measured on each sample define a relationship to stress with an exponent of approximately -1.6, which helps define the boundary between a region of dominant strain-energy-driven grain-boundary migration at high stress, from a region of dominant surface-energy-driven grain-boundary migration at low stress.

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.

Trimmed noncoplanar planforms with minimum vortex drag

NASA Technical Reports Server (NTRS)

Lamar, J. E.

1977-01-01

Vortex-lattice subsonic method determines mean camber surface for trimmed noncoplanar planforms with minimum vortex drag. Multiple surfaces can be designed together to yield trimmed configuration with minimum induced drag at some specified lift coefficient. Program is applicable to isolated wings, wing-canard configuration, tandem wing, and wing-winglet configuration.

Quantitative evaluation of high-energy O- ion particle flux in a DC magnetron sputter plasma with an indium-tin-oxide target

NASA Astrophysics Data System (ADS)

Suyama, Taku; Bae, Hansin; Setaka, Kenta; Ogawa, Hayato; Fukuoka, Yushi; Suzuki, Haruka; Toyoda, Hirotaka

2017-11-01

O- ion flux from the indium tin oxide (ITO) sputter target under Ar ion bombardment is quantitatively evaluated using a calorimetry method. Using a mass spectrometer with an energy analyzer, O- energy distribution is measured with spatial dependence. Directional high-energy O- ion ejected from the target surface is observed. Using a calorimetry method, localized heat flux originated from high-energy O- ion is measured. From absolute evaluation of the heat flux from O- ion, O- particle flux in order of 1018 m-2 s-1 is evaluated at a distance of 10 cm from the target. Production yield of O- ion on the ITO target by one Ar+ ion impingement at a kinetic energy of 244 eV is estimated to be 3.3  ×  10-3 as the minimum value.

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

c-T phase diagram and Landau free energies of (AgAu)55 nanoalloy via neural-network molecular dynamic simulations.

PubMed

Chiriki, Siva; Jindal, Shweta; Bulusu, Satya S

2017-10-21

For understanding the structure, dynamics, and thermal stability of (AgAu) 55 nanoalloys, knowledge of the composition-temperature (c-T) phase diagram is essential due to the explicit dependence of properties on composition and temperature. Experimentally, generating the phase diagrams is very challenging, and therefore theoretical insight is necessary. We use an artificial neural network potential for (AgAu) 55 nanoalloys. Predicted global minimum structures for pure gold and gold rich compositions are lower in energy compared to previous reports by density functional theory. The present work based on c-T phase diagram, surface area, surface charge, probability of isomers, and Landau free energies supports the enhancement of catalytic property of Ag-Au nanoalloys by incorporation of Ag up to 24% by composition in Au nanoparticles as found experimentally. The phase diagram shows that there is a coexistence temperature range of 70 K for Ag 28 Au 27 compared to all other compositions. We propose the power spectrum coefficients derived from spherical harmonics as an order parameter to calculate Landau free energies.

Near-Optimal Re-Entry Trajectories for Reusable Launch Vehicles

NASA Technical Reports Server (NTRS)

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

1997-01-01

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

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

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.

Computer-aided molecular modeling techniques for predicting the stability of drug cyclodextrin inclusion complexes in aqueous solutions

NASA Astrophysics Data System (ADS)

Faucci, Maria Teresa; Melani, Fabrizio; Mura, Paola

2002-06-01

Molecular modeling was used to investigate factors influencing complex formation between cyclodextrins and guest molecules and predict their stability through a theoretical model based on the search for a correlation between experimental stability constants ( Ks) and some theoretical parameters describing complexation (docking energy, host-guest contact surfaces, intermolecular interaction fields) calculated from complex structures at a minimum conformational energy, obtained through stochastic methods based on molecular dynamic simulations. Naproxen, ibuprofen, ketoprofen and ibuproxam were used as model drug molecules. Multiple Regression Analysis allowed identification of the significant factors for the complex stability. A mathematical model ( r=0.897) related log Ks with complex docking energy and lipophilic molecular fields of cyclodextrin and drug.

Pseudo paths towards minimum energy states in network dynamics

NASA Astrophysics Data System (ADS)

Hedayatifar, L.; Hassanibesheli, F.; Shirazi, A. H.; Vasheghani Farahani, S.; Jafari, G. R.

2017-10-01

The dynamics of networks forming on Heider balance theory moves towards lower tension states. The condition derived from this theory enforces agents to reevaluate and modify their interactions to achieve equilibrium. These possible changes in network's topology can be considered as various paths that guide systems to minimum energy states. Based on this theory the final destination of a system could reside on a local minimum energy, ;jammed state;, or the global minimum energy, balanced states. The question we would like to address is whether jammed states just appear by chance? Or there exist some pseudo paths that bound a system towards a jammed state. We introduce an indicator to suspect the location of a jammed state based on the Inverse Participation Ratio method (IPR). We provide a margin before a local minimum where the number of possible paths dramatically drastically decreases. This is a condition that proves adequate for ending up on a jammed states.

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.

Aerobrake concepts for NTP systems study

NASA Technical Reports Server (NTRS)

Cruz, Manuel I.

1992-01-01

Design concepts are described for landing large spacecraft masses on the Mars surface in support of manned missions with interplanetary transportation using Nuclear Thermal Propulsion (NTP). Included are the mission and systems analyses, trade studies and sensitivity analyses, design analyses, technology assessment, and derived requirements to support this concept. The mission phases include the Mars de-orbit, entry, terminal descent, and terminal touchdown. The study focuses primarily on Mars surface delivery from orbit after Mars orbit insertion using an NTP. The requirements associated with delivery of logistical supplies, habitats, and other equipment on minimum energy Earth to Mars transfers are also addressed in a preliminary fashion.

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

NASA Technical Reports Server (NTRS)

Schmid, L. A.

1977-01-01

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

Seasonal and Interannual Variations of Ice Sheet Surface Elevation at the Summit of Greenland: Observed and Modeled

NASA Technical Reports Server (NTRS)

Zwally, H. Jay; Jun, Li; Koblinsky, Chester J. (Technical Monitor)

2001-01-01

Observed seasonal and interannual variations in the surface elevation over the summit of the Greenland ice sheet are modeled using a new temperature-dependent formulation of firn-densification and observed accumulation variations. The observed elevation variations are derived from ERS (European Remote Sensing)-1 and ERS-2 radar altimeter data for the period between April 1992 and April 1999. A multivariate linear/sine function is fitted to an elevation time series constructed from elevation differences measured by radar altimetry at orbital crossovers. The amplitude of the seasonal elevation cycle is 0.25 m peak-to-peak, with a maximum in winter and a minimum in summer. Inter-annually, the elevation decreases to a minimum in 1995, followed by an increase to 1999, with an overall average increase of 4.2 cm a(exp -1) for 1992 to 1999. Our densification formulation uses an initial field-density profile, the AWS (automatic weather station) surface temperature record, and a temperature-dependent constitutive relation for the densification that is based on laboratory measurements of crystal growth rates. The rate constant and the activation energy commonly used in the Arrhenius-type constitutive relation for firn densification are also temperature dependent, giving a stronger temperature and seasonal amplitudes about 10 times greater than previous densification formulations. Summer temperatures are most important, because of the strong non-linear dependence on temperature. Much of firn densification and consequent surface lowering occurs within about three months of the summer season, followed by a surface build-up from snow accumulation until spring. Modeled interannual changes of the surface elevation, using the AWS measurements of surface temperature and accumulation and results of atmospheric modeling of precipitation variations, are in good agreement with the altimeter observations. In the model, the surface elevation decreases about 20 cm over the seven years due to more compaction driven by increasing summer temperatures. The minimum elevation in 1995 is driven mainly by a temporary accumulation decrease and secondarily by warmer temperatures. However, the overall elevation increase over the seven years is dominated by the accumulation increase in the later years.

Non-linear, non-monotonic effect of nano-scale roughness on particle deposition in absence of an energy barrier: Experiments and modeling

PubMed Central

Jin, Chao; Glawdel, Tomasz; Ren, Carolyn L.; Emelko, Monica B.

2015-01-01

Deposition of colloidal- and nano-scale particles on surfaces is critical to numerous natural and engineered environmental, health, and industrial applications ranging from drinking water treatment to semi-conductor manufacturing. Nano-scale surface roughness-induced hydrodynamic impacts on particle deposition were evaluated in the absence of an energy barrier to deposition in a parallel plate system. A non-linear, non-monotonic relationship between deposition surface roughness and particle deposition flux was observed and a critical roughness size associated with minimum deposition flux or “sag effect” was identified. This effect was more significant for nanoparticles (<1 μm) than for colloids and was numerically simulated using a Convective-Diffusion model and experimentally validated. Inclusion of flow field and hydrodynamic retardation effects explained particle deposition profiles better than when only the Derjaguin-Landau-Verwey-Overbeek (DLVO) force was considered. This work provides 1) a first comprehensive framework for describing the hydrodynamic impacts of nano-scale surface roughness on particle deposition by unifying hydrodynamic forces (using the most current approaches for describing flow field profiles and hydrodynamic retardation effects) with appropriately modified expressions for DLVO interaction energies, and gravity forces in one model and 2) a foundation for further describing the impacts of more complicated scales of deposition surface roughness on particle deposition. PMID:26658159

Non-linear, non-monotonic effect of nano-scale roughness on particle deposition in absence of an energy barrier: Experiments and modeling

NASA Astrophysics Data System (ADS)

Jin, Chao; Glawdel, Tomasz; Ren, Carolyn L.; Emelko, Monica B.

2015-12-01

Deposition of colloidal- and nano-scale particles on surfaces is critical to numerous natural and engineered environmental, health, and industrial applications ranging from drinking water treatment to semi-conductor manufacturing. Nano-scale surface roughness-induced hydrodynamic impacts on particle deposition were evaluated in the absence of an energy barrier to deposition in a parallel plate system. A non-linear, non-monotonic relationship between deposition surface roughness and particle deposition flux was observed and a critical roughness size associated with minimum deposition flux or “sag effect” was identified. This effect was more significant for nanoparticles (<1 μm) than for colloids and was numerically simulated using a Convective-Diffusion model and experimentally validated. Inclusion of flow field and hydrodynamic retardation effects explained particle deposition profiles better than when only the Derjaguin-Landau-Verwey-Overbeek (DLVO) force was considered. This work provides 1) a first comprehensive framework for describing the hydrodynamic impacts of nano-scale surface roughness on particle deposition by unifying hydrodynamic forces (using the most current approaches for describing flow field profiles and hydrodynamic retardation effects) with appropriately modified expressions for DLVO interaction energies, and gravity forces in one model and 2) a foundation for further describing the impacts of more complicated scales of deposition surface roughness on particle deposition.

Theoretical study of Ag doping-induced vacancies defects in armchair graphene

NASA Astrophysics Data System (ADS)

Benchallal, L.; Haffad, S.; Lamiri, L.; Boubenider, F.; Zitoune, H.; Kahouadji, B.; Samah, M.

2018-06-01

We have performed a density functional theory (DFT) study of the absorption of silver atoms (Ag,Ag2 and Ag3) in graphene using SIESTA code, in the generalized gradient approximation (GGA). The absorption energy, geometry, magnetic moments and charge transfer of Ag clusters-graphene system are calculated. The minimum energy configuration demonstrates that all structures remain planar and silver atoms fit into this plane. The charge transfer between the silver clusters and carbon atoms constituting the graphene surface is an indicative of a strong bond. The structure doped with a single silver atom has a magnetic moment and the two other are nonmagnetic.

Nematic superconductivity in CuxBi2Se3 : Surface Andreev bound states

NASA Astrophysics Data System (ADS)

Hao, Lei; Ting, C. S.

2017-10-01

We study theoretically the topological surface states (TSSs) and the possible surface Andreev bound states (SABSs) of CuxBi2Se3 , which is known to be a topological insulator at x =0 . The superconductivity (SC) pairing of this compound is assumed to have broken spin-rotation symmetry, similar to that of the A-phase of 3He as suggested by recent nuclear-magnetic resonance experiments. For both spheroidal and corrugated cylindrical Fermi surfaces with the hexagonal warping terms, we show that the bulk SC gap is rather anisotropic; the minimum of the gap is negligibly small as compared to the maximum of the gap. This would make the fully gapped pairing effectively nodal. For a clean system, our results indicate the bulk of this compound to be a topological superconductor with the SABSs appearing inside the bulk SC gap. The zero-energy SABSs, which are Majorana fermions, together with the TSSs not gapped by the pairing, produce a zero-energy peak in the surface density of states (SDOS). The SABSs are expected to be stable against short-range nonmagnetic impurities, and the local SDOS is calculated around a nonmagnetic impurity. The relevance of our results to experiments is discussed.

Linking atmospheric synoptic transport, cloud phase, surface energy fluxes, and sea-ice growth: observations of midwinter SHEBA conditions

NASA Astrophysics Data System (ADS)

Persson, P. Ola G.; Shupe, Matthew D.; Perovich, Don; Solomon, Amy

2017-08-01

Observations from the Surface Heat Budget of the Arctic Ocean (SHEBA) project are used to describe a sequence of events linking midwinter long-range advection of atmospheric heat and moisture into the Arctic Basin, formation of supercooled liquid water clouds, enhancement of net surface energy fluxes through increased downwelling longwave radiation, and reduction in near-surface conductive heat flux loss due to a warming of the surface, thereby leading to a reduction in sea-ice bottom growth. The analyses provide details of two events during Jan. 1-12, 1998, one entering the Arctic through Fram Strait and the other from northeast Siberia; winter statistics extend the results. Both deep, precipitating frontal clouds and post-frontal stratocumulus clouds impact the surface radiation and energy budget. Cloud liquid water, occurring preferentially in stratocumulus clouds extending into the base of the inversion, provides the strongest impact on surface radiation and hence modulates the surface forcing, as found previously. The observations suggest a minimum water vapor threshold, likely case dependent, for producing liquid water clouds. Through responses to the radiative forcing and surface warming, this cloud liquid water also modulates the turbulent and conductive heat fluxes, and produces a thermal wave penetrating into the sea ice. About 20-33 % of the observed variations of bottom ice growth can be directly linked to variations in surface conductive heat flux, with retarded ice growth occurring several days after these moisture plumes reduce the surface conductive heat flux. This sequence of events modulate pack-ice wintertime environmental conditions and total ice growth, and has implications for the annual sea-ice evolution, especially for the current conditions of extensive thinner ice.

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

NASA Astrophysics Data System (ADS)

Han, Huixian; Li, Anyang; Guo, Hua

2014-12-01

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

Techno-Economic Analysis of the Deacetylation and Disk Refining Process. Characterizing the Effect of Refining Energy and Enzyme Usage on Minimum Sugar Selling Price and Minimum Ethanol Selling Price

DOE PAGES

Chen, Xiaowen; Shekiro, Joseph; Pschorn, Thomas; ...

2015-10-29

A novel, highly efficient deacetylation and disk refining (DDR) process to liberate fermentable sugars from biomass was recently developed at the National Renewable Energy Laboratory (NREL). The DDR process consists of a mild, dilute alkaline deacetylation step followed by low-energy-consumption disk refining. The DDR corn stover substrates achieved high process sugar conversion yields, at low to modest enzyme loadings, and also produced high sugar concentration syrups at high initial insoluble solid loadings. The sugar syrups derived from corn stover are highly fermentable due to low concentrations of fermentation inhibitors. The objective of this work is to evaluate the economic feasibilitymore » of the DDR process through a techno-economic analysis (TEA). A large array of experiments designed using a response surface methodology was carried out to investigate the two major cost-driven operational parameters of the novel DDR process: refining energy and enzyme loadings. The boundary conditions for refining energy (128–468 kWh/ODMT), cellulase (Novozyme’s CTec3) loading (11.6–28.4 mg total protein/g of cellulose), and hemicellulase (Novozyme’s HTec3) loading (0–5 mg total protein/g of cellulose) were chosen to cover the most commercially practical operating conditions. The sugar and ethanol yields were modeled with good adequacy, showing a positive linear correlation between those yields and refining energy and enzyme loadings. The ethanol yields ranged from 77 to 89 gallons/ODMT of corn stover. The minimum sugar selling price (MSSP) ranged from $0.191 to $0.212 per lb of 50 % concentrated monomeric sugars, while the minimum ethanol selling price (MESP) ranged from $2.24 to $2.54 per gallon of ethanol. The DDR process concept is evaluated for economic feasibility through TEA. The MSSP and MESP of the DDR process falls within a range similar to that found with the deacetylation/dilute acid pretreatment process modeled in NREL’s 2011 design report. The DDR process is a much simpler process that requires less capital and maintenance costs when compared to conventional chemical pretreatments with pressure vessels. As a result, we feel the DDR process should be considered as an option for future biorefineries with great potential to be more cost-effective.« less

Techno-Economic Analysis of the Deacetylation and Disk Refining Process. Characterizing the Effect of Refining Energy and Enzyme Usage on Minimum Sugar Selling Price and Minimum Ethanol Selling Price

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

Chen, Xiaowen; Shekiro, Joseph; Pschorn, Thomas

A novel, highly efficient deacetylation and disk refining (DDR) process to liberate fermentable sugars from biomass was recently developed at the National Renewable Energy Laboratory (NREL). The DDR process consists of a mild, dilute alkaline deacetylation step followed by low-energy-consumption disk refining. The DDR corn stover substrates achieved high process sugar conversion yields, at low to modest enzyme loadings, and also produced high sugar concentration syrups at high initial insoluble solid loadings. The sugar syrups derived from corn stover are highly fermentable due to low concentrations of fermentation inhibitors. The objective of this work is to evaluate the economic feasibilitymore » of the DDR process through a techno-economic analysis (TEA). A large array of experiments designed using a response surface methodology was carried out to investigate the two major cost-driven operational parameters of the novel DDR process: refining energy and enzyme loadings. The boundary conditions for refining energy (128–468 kWh/ODMT), cellulase (Novozyme’s CTec3) loading (11.6–28.4 mg total protein/g of cellulose), and hemicellulase (Novozyme’s HTec3) loading (0–5 mg total protein/g of cellulose) were chosen to cover the most commercially practical operating conditions. The sugar and ethanol yields were modeled with good adequacy, showing a positive linear correlation between those yields and refining energy and enzyme loadings. The ethanol yields ranged from 77 to 89 gallons/ODMT of corn stover. The minimum sugar selling price (MSSP) ranged from $0.191 to $0.212 per lb of 50 % concentrated monomeric sugars, while the minimum ethanol selling price (MESP) ranged from $2.24 to $2.54 per gallon of ethanol. The DDR process concept is evaluated for economic feasibility through TEA. The MSSP and MESP of the DDR process falls within a range similar to that found with the deacetylation/dilute acid pretreatment process modeled in NREL’s 2011 design report. The DDR process is a much simpler process that requires less capital and maintenance costs when compared to conventional chemical pretreatments with pressure vessels. As a result, we feel the DDR process should be considered as an option for future biorefineries with great potential to be more cost-effective.« less

Techno-economic analysis of the deacetylation and disk refining process: characterizing the effect of refining energy and enzyme usage on minimum sugar selling price and minimum ethanol selling price.

PubMed

Chen, Xiaowen; Shekiro, Joseph; Pschorn, Thomas; Sabourin, Marc; Tucker, Melvin P; Tao, Ling

2015-01-01

A novel, highly efficient deacetylation and disk refining (DDR) process to liberate fermentable sugars from biomass was recently developed at the National Renewable Energy Laboratory (NREL). The DDR process consists of a mild, dilute alkaline deacetylation step followed by low-energy-consumption disk refining. The DDR corn stover substrates achieved high process sugar conversion yields, at low to modest enzyme loadings, and also produced high sugar concentration syrups at high initial insoluble solid loadings. The sugar syrups derived from corn stover are highly fermentable due to low concentrations of fermentation inhibitors. The objective of this work is to evaluate the economic feasibility of the DDR process through a techno-economic analysis (TEA). A large array of experiments designed using a response surface methodology was carried out to investigate the two major cost-driven operational parameters of the novel DDR process: refining energy and enzyme loadings. The boundary conditions for refining energy (128-468 kWh/ODMT), cellulase (Novozyme's CTec3) loading (11.6-28.4 mg total protein/g of cellulose), and hemicellulase (Novozyme's HTec3) loading (0-5 mg total protein/g of cellulose) were chosen to cover the most commercially practical operating conditions. The sugar and ethanol yields were modeled with good adequacy, showing a positive linear correlation between those yields and refining energy and enzyme loadings. The ethanol yields ranged from 77 to 89 gallons/ODMT of corn stover. The minimum sugar selling price (MSSP) ranged from $0.191 to $0.212 per lb of 50 % concentrated monomeric sugars, while the minimum ethanol selling price (MESP) ranged from $2.24 to $2.54 per gallon of ethanol. The DDR process concept is evaluated for economic feasibility through TEA. The MSSP and MESP of the DDR process falls within a range similar to that found with the deacetylation/dilute acid pretreatment process modeled in NREL's 2011 design report. The DDR process is a much simpler process that requires less capital and maintenance costs when compared to conventional chemical pretreatments with pressure vessels. As a result, we feel the DDR process should be considered as an option for future biorefineries with great potential to be more cost-effective.

Solving Variational Problems and Partial Differential Equations Mapping into General Target Manifolds

DTIC Science & Technology

2002-01-01

1998. [36] T. Sakai, Riemannian Geometry, AMS Translations of Mathematical Monographs, vol 149. [37] N. Sochen, R . Kimmel, and R , Malladi , “A general...matical Physics 107, pp. 649-705, 1986. [5] V. Caselles, R . Kimmel, G. Sapiro, and C. Sbert, “Minimal surfaces based object segmentation,” IEEE- PAMI...June 2000 [9] R . Cohen, R . M. Hardt, D. Kinderlehrer, S. Y. Lin, and M. Luskin, “Minimum energy configurations for liquid crystals: Computational

Simulation of the electromagnetic field in a cylindrical cavity of an ECR ions source

NASA Astrophysics Data System (ADS)

Estupiñán, A.; Orozco, E. A.; Dugar-Zhabon, V. D.; Murillo Acevedo, M. T.

2017-12-01

Now there are numerous sources for multicharged ions production, each being designed for certain science or technological objectives. Electron cyclotron resonance ion sources (ECRIS) are best suited for designing heavy ion accelerators of very high energies, because they can generate multicharged ion beams at relatively great intensities. In these sources, plasma heating and its confinement are effected predominantly in minimum-B magnetic traps, this type of magnetic trap consist of two current coils used for the longitudinal magnetic confinement and a hexapole system around the cavity to generate a transversal confinement of the plasma. In an ECRIS, the electron cyclotron frequency and the microwave frequency are maintained equal on a quasi-ellipsoidal surface localized in the trap volume. It is crucial to heat electrons to energies sufficient to ionize K- and L-levels of heavy atoms. In this work, we present the preliminary numerical results concerning the space distribution of TE 111 microwave field in a cylindrical cavity. The 3D microwave field is calculated by solving the Maxwell equations through the Yee’s method. The magnetic field of minimum-B configuration is determined using the Biot-Savart law. The parameters of the magnetic system are that which guarantee the ECR surface location in a zone of a reasonably high microwave tension. Additionally, the accuracy of electric and magnetic fields calculations are checked.

Enhanced initial protein adsorption on engineered nanostructured cubic zirconia.

PubMed

Sabirianov, R F; Rubinstein, A; Namavar, F

2011-04-14

Motivated by experimentally-observed biocompatibility enhancement of nanoengineered cubic zirconia (ZrO(2)) coatings to mesenchymal stromal cells, we have carried out computational analysis of the initial immobilization of one known structural fragment of the adhesive protein (fibronectin) on the corresponding surface. We constructed an atomistic model of the ZrO(2) nano-hillock of 3-fold symmetry based on Atom Force Microscopy and Transmission Electron Microscopy images. First principle quantum mechanical calculations show a substantial variation of electrostatic potential at the hillock due to the presence of surface features such as edges and vertexes. Using an implemented Monte Carlo simulated annealing method, we found the orientation of the immobilized protein on the ZrO(2) surface and the contribution of the amino acid residues from the protein sequence to the adsorption energy. Accounting for the variation of the dielectric permittivity at the protein-implant interface, we used a model distance-dependent dielectric function to describe the inter-atom electrostatic interactions in the adsorption potential. We found that the initial immobilization of the rigid protein fragment on the nanostructured pyramidal ZrO(2) surface is achieved with a magnitude of adsorption energy larger than that of the protein on the smooth (atomically flat) surface. The strong attractive electrostatic interactions are a major contributing factor in the enhanced adsorption at the nanostructured surface. In the case of adsorption on the flat, uncharged surface this factor is negligible. We show that the best electrostatic and steric fit of the protein to the inorganic surface corresponds to a minimum of the adsorption energy determined by the non-covalent interactions.

Water adsorption on the Fe3O4(111) surface: dissociation and network formation.

PubMed

Zaki, Eman; Mirabella, Francesca; Ivars-Barceló, Francisco; Seifert, Jan; Carey, Spencer; Shaikhutdinov, Shamil; Freund, Hans-Joachim; Li, Xiaoke; Paier, Joachim; Sauer, Joachim

2018-06-13

We monitored adsorption of water on a well-defined Fe3O4(111) film surface at different temperatures as a function of coverage using infrared reflection-absorption spectroscopy, temperature programmed desorption, and single crystal adsorption calorimetry. Additionally, density functional theory was employed using a Fe3O4(111)-(2 × 2) slab model to generate 15 energy minimum structures for various coverages. Corresponding vibrational properties of the adsorbed water species were also computed. The results show that water molecules readily dissociate on regular surface Fetet1-O ion pairs to form "monomers", i.e., terminal Fe-OH and surface OH groups. Further water molecules adsorb on the hydroxyl covered surface non-dissociatively and form "dimers" and larger oligomers, which ultimately assemble into an ordered (2 × 2) hydrogen-bonded network structure with increasing coverage prior to the formation of a solid water film.

Sensitivity of June Near-Surface Temperatures and Precipitation in the Eastern United States to Historical Land Cover Changes Since European Settlement

NASA Technical Reports Server (NTRS)

Strack, John E.; Pielke, Roger A.; Steyaert, Louis T.; Knox, Robert G.

2008-01-01

Land cover changes alter the near surface weather and climate. Changes in land surface properties such as albedo, roughness length, stomatal resistance, and leaf area index alter the surface energy balance, leading to differences in near surface temperatures. This study utilized a newly developed land cover data set for the eastern United States to examine the influence of historical land cover change on June temperatures and precipitation. The new data set contains representations of the land cover and associated biophysical parameters for 1650, 1850, 1920, and 1992, capturing the clearing of the forest and the expansion of agriculture over the eastern United States from 1650 to the early twentieth century and the subsequent forest regrowth. The data set also includes the inferred distribution of potentially water-saturated soils at each time slice for use in the sensitivity tests. The Regional Atmospheric Modeling System, equipped with the Land Ecosystem-Atmosphere Feedback (LEAF-2) land surface parameterization, was used to simulate the weather of June 1996 using the 1992, 1920, 1850, and 1650 land cover representations. The results suggest that changes in surface roughness and stomatal resistance have caused present-day maximum and minimum temperatures in the eastern United States to warm by about 0.3 C and 0.4 C, respectively, when compared to values in 1650. In contrast, the maximum temperatures have remained about the same, while the minimums have cooled by about 0.1 C when compared to 1920. Little change in precipitation was found.

Sensitivity of June near‐surface temperatures and precipitation in the eastern United States to historical land cover changes since European settlement

USGS Publications Warehouse

Strack, John E.; Pielke, Roger A.; Steyaert, Louis T.; Knox, Robert G.

2008-01-01

Land cover changes alter the near surface weather and climate. Changes in land surface properties such as albedo, roughness length, stomatal resistance, and leaf area index alter the surface energy balance, leading to differences in near surface temperatures. This study utilized a newly developed land cover data set for the eastern United States to examine the influence of historical land cover change on June temperatures and precipitation. The new data set contains representations of the land cover and associated biophysical parameters for 1650, 1850, 1920, and 1992, capturing the clearing of the forest and the expansion of agriculture over the eastern United States from 1650 to the early twentieth century and the subsequent forest regrowth. The data set also includes the inferred distribution of potentially water‐saturated soils at each time slice for use in the sensitivity tests. The Regional Atmospheric Modeling System, equipped with the Land Ecosystem‐Atmosphere Feedback (LEAF‐2) land surface parameterization, was used to simulate the weather of June 1996 using the 1992, 1920, 1850, and 1650 land cover representations. The results suggest that changes in surface roughness and stomatal resistance have caused present‐day maximum and minimum temperatures in the eastern United States to warm by about 0.3°C and 0.4°C, respectively, when compared to values in 1650. In contrast, the maximum temperatures have remained about the same, while the minimums have cooled by about 0.1°C when compared to 1920. Little change in precipitation was found.

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

PubMed

Rhodes, Christopher J; Macrae, Roderick M

2015-01-01

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

Low energy isomers of (H{sub 2}O){sub 25} from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations

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

Sahu, Nityananda; Gadre, Shridhar R., E-mail: gadre@iitk.ac.in, E-mail: sotiris.xantheas@pnnl.gov; Rakshit, Avijit

2014-10-28

We report new global minimum candidate structures for the (H{sub 2}O){sub 25} cluster that are lower in energy than the ones reported previously and correspond to hydrogen bonded networks with 42 hydrogen bonds and an interior, fully coordinated water molecule. These were obtained as a result of a hierarchical approach based on initial Monte Carlo Temperature Basin Paving sampling of the cluster's Potential Energy Surface with the Effective Fragment Potential, subsequent geometry optimization using the Molecular Tailoring Approach with the fragments treated at the second order Møller-Plesset (MP2) perturbation (MTA-MP2) and final refinement of the entire cluster at the MP2more » level of theory. The MTA-MP2 optimized cluster geometries, constructed from the fragments, were found to be within <0.5 kcal/mol from the minimum geometries obtained from the MP2 optimization of the entire (H{sub 2}O){sub 25} cluster. In addition, the grafting of the MTA-MP2 energies yields electronic energies that are within <0.3 kcal/mol from the MP2 energies of the entire cluster while preserving their energy rank order. Finally, the MTA-MP2 approach was found to reproduce the MP2 harmonic vibrational frequencies, constructed from the fragments, quite accurately when compared to the MP2 ones of the entire cluster in both the HOH bending and the OH stretching regions of the spectra.« less

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.

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

NASA Astrophysics Data System (ADS)

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

2016-11-01

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

Impacts of Initial Soil Moisture and Vegetation on the Diurnal Temperature Range in Arid and Semiarid Regions in China

NASA Astrophysics Data System (ADS)

Yuan, Guanghui; Zhang, Lei; Liang, Jiening; Cao, Xianjie; Guo, Qi; Yang, Zhaohong

2017-11-01

To assess the impacts of initial soil moisture (SMOIS) and the vegetation fraction (Fg) on the diurnal temperature range (DTR) in arid and semiarid regions in China, three simulations using the weather research and forecasting (WRF) model are conducted by modifying the SMOIS, surface emissivity and Fg. SMOIS affects the daily maximum temperature (Tmax) and daily minimum temperature (Tmin) by altering the distribution of available energy between sensible and latent heat fluxes during the day and by altering the surface emissivity at night. Reduced soil wetness can increase both the Tmax and Tmin, but the effect on the DTR is determined by the relative strength of the effects on Tmax and Tmin. Observational data from the Semi-Arid Climate and Environment Observatory of Lanzhou University (SACOL) and the Shapotou Desert Research and Experimental Station (SPD) suggest that the magnitude of the SMOIS effect on the distribution of available energy during the day is larger than that on surface emissivity at night. In other words, SMOIS has a negative effect on the DTR. Changes in Fg modify the surface radiation and the energy budget. Due to the depth of the daytime convective boundary layer, the temperature in daytime is affected less than in nighttime by the radiation and energy budget. Increases in surface emissivity and decreases in soil heating resulting from increased Fg mainly decrease Tmin, thereby increasing the DTR. The effects of SMOIS and Fg on both Tmax and Tmin are the same, but the effects on DTR are the opposite.

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.

Solvation effects on alanine dipeptide: A MP2/cc-pVTZ//MP2/6-31G** study of (Phi, Psi) energy maps and conformers in the gas phase, ether, and water.

PubMed

Wang, Zhi-Xiang; Duan, Yong

2004-11-15

The effects of solvation on the conformations and energies of alanine dipeptide (AD) have been studied by ab initio calculations up to MP2/cc-pVTZ//MP2/6-31G**, utilizing the polarizable continuum model (PCM) to mimic solvation effects. The energy surfaces in the gas phase, ether, and water bear similar topological features carved by the steric hindrance, but the details differ significantly due to the solvent effects. The gas-phase energy map is qualitatively consistent with the Ramachandran plot showing seven energy minima. With respect to the gas-phase map, the significant changes of the aqueous map include (1) the expanded low-energy regions, (2) the emergence of an energy barrier between C5-beta and alpha(R)-beta(2) regions, (3) a clearly pronounced alpha(R) minimum, a new beta-conformer, and the disappearance of the gas-phase global minimum, and (4) the shift of the dominant region in LEII from the gas-phase C7(ax) region to the alpha(L) region. These changes bring the map in water to be much closer to the Ramachandran plot than the gas-phase map. The solvent effects on the geometries include the elongation of the exposed N-H and C=O bonds, the shortening of the buried HN--CO peptide bonds, and the enhanced planarity of the peptide bonds. The energy surface in ether has features similar to those both in the gas phase and in water. The free energy order computed in the gas phase and in ether is in good agreement with experimental studies that concluded that C5 and C7(eq) are the dominant species in both the gas phase and nonpolar solvents. The free energy order in water is consistent with the experimental observation that the dominant C7(eq) in the nonpolar solvent was largely replaced by P(II)-like (i.e., beta) and alpha(R) in the strong polar solvents. Based on calculations on AD + 4H(2)O and other AD-water clusters, we suggest that explicit water-AD interactions may distort C5 and beta (or alpha(R) and beta) to an intermediate conformation. Our analysis also shows that the PCM calculations at the MP2/cc-pVTZ//MP2/6-31G** level give good descriptions to the bulk solvent polarization effect. The results presented in this article should be of sufficient quality to characterize the peptide bonds in the gas phase and solvents. The energy surfaces may serve as the basis for developing of strategies enabling the inclusion of solvent polarization in the force field.

Laser engravings as reason for mechanical failure of titanium-alloyed total hip stems.

PubMed

Kluess, Daniel; Steinhauser, Erwin; Joseph, Micheal; Koch, Ursula; Ellenrieder, Martin; Mittelmeier, Wolfram; Bader, Rainer

2015-07-01

Two revisions of broken β-titanium total hip stems had to be performed in our hospital after 2 and 4 years in situ. Since both fractures were located at the level of a laser engraving, a failure analysis was conducted. Both retrieved hip stems were disinfected and collected in our retrieval database after patient's signed agreement. Each fragment was macroscopically photographed. Fracture surfaces were analyzed using scanning electron microscopy (SEM). Quantification of element content was conducted using energy dispersive X-ray (EDX) analysis. Both stems show fatigue fracture, as displayed by the lines of rest on the fracture surface. The origin of fracture was identified directly at the laser engraving of the company logo at both stems by means of SEM. The EDX analysis showed an oxygen level beneath the laser engraving about twice as high as in the substrate, causing material embrittlement. Laser engravings need to be reduced to a minimum of necessary information, and should be placed at locations with minimum mechanical load. Biomechanical analyses are recommended to identify less loaded areas in implant components to avoid such implant failures.

A new photocatalytic reactor for trace contaminant control: a water polishing system.

PubMed

Gonzalez-Martin, A; Kim, J; Van Hyfte, J; Rutherford, L A; Andrews, C

2001-01-01

In spacecraft water recovery systems there is a need to develop a postprocessor water polishing system to remove organic impurities to levels below 250 micrograms/L (ppb) with a minimum use of expendables. This article addresses the development of a photocatalytic process as a postprocessor water polishing system that is microgravity compatible, operates at room temperature, and requires only a minimal use of both oxygen gas (or air) and electrical power for low energy UV-A (315-400 nm) lamps. In the photocatalytic process, organic contaminants are degraded to benign end products on semiconductor surfaces, usually TiO2. Some challenging issues related to the use of TiO2 for the degradation of organic contaminants have been addressed. These include: i) efficient and stable catalytic material; ii) immobilization of the catalyst to produce a high surface area material that can be used in packed-bed reactors, iii) effective light penetration, iv) effective, microgravity-compatible, oxidant delivery; v) reduced pressure drop, and vi) minimum retention time. The research and development performed on this photocatalytic process is presented in detail. Grant numbers: NAS9-97182.

Evaluation of minimum quantity lubrication grinding with nano-particles and recent related patents.

PubMed

Li, Changhe; Wang, Sheng; Zhang, Qiang; Jia, Dongzhou

2013-06-01

In recent years, a large number of patents have been devoted to developing minimum quantity lubrication (MQL) grinding techniques that can significantly improve both environmentally conscious and energy saving and costeffective sustainable grinding fluid alternatives. Among them, one patent is about a supply system for the grinding fluid in nano-particle jet MQL, which produced MQL lubricant by adding solid nano-particles in degradable grinding fluid. The MQL supply device turns the lubricant to the pulse drops with fixed pressure, unchanged pulse frequency and the same drop diameter. The drops will be produced and injected in the grinding zone in the form of jet flow under high pressure gas and air seal. As people become increasingly demanding on our environment, minimum quantity lubrication has been widely used in the grinding and processing. Yet, it presents the defect of insufficient cooling performance, which confines its development. To improve the heat transfer efficiency of MQL, nano-particles of a certain mass fraction can be added in the minimum quantity of lubricant oil, which concomitantly will improve the lubrication effects in the processing. In this study, the grinding experiment corroborated the effect of nano-particles in surface grinding. In addition, compared with other forms of lubrication, the results presented that the grinding force, the friction coefficient and specific grinding energy of MQL grinding have been significantly weakened, while G ratio greatly rose. These are attributed to the friction oil-film with excellent anti-friction and anti-wear performance, which is generated nano-particles at the wheel/workpiece interface. In this research, the cooling performance of nano-particle jet MQL was analyzed. Based on tests and experiments, the surface temperature was assayed from different methods, including flood lubricating oil, dry grinding, MQL grinding and nano-particle jet MQL grinding. Because of the outstanding heat transfer performance of nano-particles, the ratio of heat delivered by grinding media was increased, leading to lower temperature in the grinding zone. Results demonstrate that nano-particle jet MQL has satisfactory cooling performance as well as a promising future of extensive application.

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

DOE PAGES

Zhang, Wei; Niu, Yi-Fei

2017-11-10

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

Colloid transport in saturated porous media: Elimination of attachment efficiency in a new colloid transport model

USGS Publications Warehouse

Landkamer, Lee L.; Harvey, Ronald W.; Scheibe, Timothy D.; Ryan, Joseph N.

2013-01-01

A colloid transport model is introduced that is conceptually simple yet captures the essential features of colloid transport and retention in saturated porous media when colloid retention is dominated by the secondary minimum because an electrostatic barrier inhibits substantial deposition in the primary minimum. This model is based on conventional colloid filtration theory (CFT) but eliminates the empirical concept of attachment efficiency. The colloid deposition rate is computed directly from CFT by assuming all predicted interceptions of colloids by collectors result in at least temporary deposition in the secondary minimum. Also, a new paradigm for colloid re-entrainment based on colloid population heterogeneity is introduced. To accomplish this, the initial colloid population is divided into two fractions. One fraction, by virtue of physiochemical characteristics (e.g., size and charge), will always be re-entrained after capture in a secondary minimum. The remaining fraction of colloids, again as a result of physiochemical characteristics, will be retained “irreversibly” when captured by a secondary minimum. Assuming the dispersion coefficient can be estimated from tracer behavior, this model has only two fitting parameters: (1) the fraction of the initial colloid population that will be retained “irreversibly” upon interception by a secondary minimum, and (2) the rate at which reversibly retained colloids leave the secondary minimum. These two parameters were correlated to the depth of the Derjaguin-Landau-Verwey-Overbeek (DLVO) secondary energy minimum and pore-water velocity, two physical forces that influence colloid transport. Given this correlation, the model serves as a heuristic tool for exploring the influence of physical parameters such as surface potential and fluid velocity on colloid transport.

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

PubMed

Promraksa, Arwut; Chen, Li-Jen

2012-10-15

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

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

PubMed

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

2018-06-12

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

Dependence of the ferroelectric domain shape on the electric field of the microscope tip

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

Starkov, Alexander S.; Starkov, Ivan A., E-mail: starkov@feec.vutbr.cz

2015-08-21

A theory of an equilibrium shape of the domain formed in an electric field of a scanning force microscope (SFM) tip is proposed. We do not assume a priori that the domain has a fixed form. The shape of the domain is defined by the minimum of the free energy of the ferroelectric. This energy includes the energy of the depolarization field, the energy of the domain wall, and the energy of the interaction between the domain and the electric field of the SFM tip. The contributions of the apex and conical part of the tip are examined. Moreover, inmore » the proposed approach, any narrow tip can be considered. The surface energy is determined on the basis of the Ginzburg-Landau-Devonshire theory and takes into account the curvature of the domain wall. The variation of the free energy with respect to the domain shape leads to an integro-differential equation, which must be solved numerically. Model results are illustrated for lithium tantalate ceramics.« less

Infrared, Raman and density functional characterization and structural study of 2-Nitro-2-phenyl-propane-1,3-diol

NASA Astrophysics Data System (ADS)

Kaya, Mehmet Fatih; Bağlayan, Özge; Kaya, Esma Güneş; Alver, Özgür

2017-12-01

Nitro compound and nitro derivatives are industrially important to produce rubber and agricultural chemicals. In this study, one of the promising derivatives of nitro compound 2-Nitro-2-phenyl-propane-1,3-diol (2NPP) is examined in detail. FT-Infrared and dispersive Raman spectra of 2NPP (C9H11NO4) were respectively recorded in 4000-10 cm-1 and 4000-100 cm-1. The bond distances and angles, conformational distributions, vibrational frequencies and the assignment of each mode, some thermodynamic parameters and reactivity descriptors: total energy, hardness, chemical potential, electrophilicity index, electronegativity, frontier orbitals energy gap of 2NPP were investigated by using DFT/B3LYP method with 6-31++G (d,p) basis set. In order to locate the global minimum on the potential energy surface of 2NPP, a beforehand conformational examinations were carried out using Spartan 10 along with semi-emprical PM6 method. The results of conformational analyses showed that there are five possible conformations having energies under 2 kcal/mol. Comparison of the theoretical and experimental results clearly indicates that density functional hybrid B3LYP/6-31++G (d,p) level of theory can be used to predict vibrational frequencies and structural parameters of 2NPP. Further, C1 geometry is considered to be the global minimum conformation of 2NPP.

Competition between quasi-planar and cage-like structures in the B29- cluster: photoelectron spectroscopy and ab initio calculations.

PubMed

Li, Hai-Ru; Jian, Tian; Li, Wei-Li; Miao, Chang-Qing; Wang, Ying-Jin; Chen, Qiang; Luo, Xue-Mei; Wang, Kang; Zhai, Hua-Jin; Li, Si-Dian; Wang, Lai-Sheng

2016-10-26

Size-selected boron clusters have been found to be predominantly planar or quasi-planar (2D) in the small size regime with the appearance of three-dimensional (3D) borospherene cages of larger sizes. A seashell-like B 28 - cluster was previously shown to be the smallest borospherene, which competes with a quasi-planar isomer for the global minimum. Here we report a study on the structures and bonding of the B 29 - and B 29 clusters using photoelectron spectroscopy (PES) and first-principles calculations and demonstrate the continued competition between the 2D and borospherene structures. The PES spectrum of B 29 - displays a complex pattern with evidence of low-lying isomers. Global-minimum searches and extensive theoretical calculations revealed a complicated potential energy surface for B 29 - with five low-lying isomers, among which the lowest three were shown to contribute to the experimental spectrum. A 3D seashell-like C s (2, 1 A') isomer, featuring two heptagons on the waist and one octagon at the bottom, is the global minimum for B 29 - , followed by a 2D C 1 (3, 1 A) isomer with a hexagonal hole and a stingray-shaped 2D C s (1, 1 A') isomer with a pentagonal hole. However, by taking into account the entropic effects, the stingray-shaped isomer 1 was shown to be the lowest in energy at room temperature and was found to dominate the PES spectrum. Isomers 2 and 3, which have lower electron binding energies, were also found to be present in the experiment. Chemical bonding analyses showed that isomer 1 is an all-boron analogue of benzo[ghi]fluoranthene (C 18 H 10 ), whereas the borospherene isomer 2 possesses 18π electrons, conforming to the 2(N + 1) 2 electron counting rule for spherical aromaticity. For the B 29 neutral cluster, the seashell-like borospherene isomer is the global minimum, significantly lower in energy than the stingray-shaped quasi-planar structure.

Extreme ultraviolet reflector

DOEpatents

Newnam, Brian E.

1990-01-01

A multi-faceted mirror forms a retroreflector for a resonator loop in a free electron laser (FEL) operating in the XUV (.lambda.=10-100 nm). The number of facets is determined by the angle-of-incidence needed to obtain total external reflectance (TER) from the facet surface and the angle through which the FEL beam is to be turned. Angles-of-incidence greater than the angle for TER may be used to increase the area of the beam incident on the surface and reduce energy absorption density. Suitable surface films having TER in the 10-100 nm range may be formed from a variety of materials, including Al, single-crystal Si, Ag, and Rh. One of the facets is formed as an off-axis conic section to collimate the output beam with minimum astigmatism.

The geomorphic effect of recent storms - Quantifying meso scale abrasion across a shore platform

NASA Astrophysics Data System (ADS)

Cullen, Niamh; Bourke, Mary; Naylor, Larissa

2017-04-01

Boulder abrasion trails (BATs) are lineations on the surface of rock platforms formed by the movement of traction-load clasts by waves. They have been observed on a variety of platform lithologies, including limestone, granite and basalt. Despite previous reporting of these features, the abrasion styles and geomorphic work done by boulder transport has not been quantified. We present the first quantitative measurement of shore platform erosion by boulder transport during extreme storms that occurred in the winter of 2015-2016. Following two storm events in 2016 we mapped and measured 33 individual BATs on a sandstone platform on the west coast of Ireland. The total (minimum) abraded surface area was 10m2. The total (minimum) volume of material abraded was 0.2m3. In order to test the efficacy of this process during non-storm conditions we conducted field experiments on the same platform. We identified two sites on the platform that were similar, but differed in their intertidal roughness. We installed an RBR solo wave pressure transducer (PT) at 0m OD at both locations to record wave data. We measured platform roughness, determined as the fractal dimension of the platform profiles at both sites. We deployed an array of boulders of known dimensions and mass, parallel to the shoreline at 0.5m intervals from the PTs. The experiments were conducted 1. during relatively calm conditions and 2. during higher energy conditions. Data was collected for one tidal cycle. Any boulder displacement distance and direction was measured and geomorphic effects were documented. We find that BATs are formed under a range of wave energy conditions. Our observations indicate that along the North Atlantic coastline, BATs can occur at a high frequency, only limited by sediment supply. Our data show that abrasion by boulder transport is a potentially significant geomorphological process acting to abrade platforms under contemporary climate conditions. In addition, our preliminary findings suggest that platform roughness exerts a strong influence on wave energy and potential boulder transport. We find that abrasion of the platform surface is a fundamentally important process which contributes to lowering of the platform surface over time.

AFOSR (Air Force Office of Scientific Research) Chemical & Atmospheric Sciences Program Review (28th).

DTIC Science & Technology

1983-06-01

the study of " hydrothermal " reaction of gels as the minimum energy route to ceramic consolidation. Ultra Low Thermal Expansion Ceramics - Dr. H. A...requirements can be accommodated. A series of OCCA’s, in particular, formamide and oxalic acid, and their use in making 100% S102, alkali-silicates, alkali...IIIB glass surface was proposed. The mechanisms of hydrothermal attach of two phase lithia-silicate glass-ceramics were identified and related to the

Satellite Estimation of Daily Land Surface Water Vapor Pressure Deficit from AMSR- E

NASA Astrophysics Data System (ADS)

Jones, L. A.; Kimball, J. S.; McDonald, K. C.; Chan, S. K.; Njoku, E. G.; Oechel, W. C.

2007-12-01

Vapor pressure deficit (VPD) is a key variable for monitoring land surface water and energy exchanges, and estimating plant water stress. Multi-frequency day/night brightness temperatures from the Advanced Microwave Scanning Radiometer on EOS Aqua (AMSR-E) were used to estimate daily minimum and average near surface (2 m) air temperatures across a North American boreal-Arctic transect. A simple method for determining daily mean VPD (Pa) from AMSR-E air temperature retrievals was developed and validated against observations across a regional network of eight study sites ranging from boreal grassland and forest to arctic tundra. The method assumes that the dew point and minimum daily air temperatures tend to equilibrate in areas with low night time temperatures and relatively moist conditions. This assumption was tested by comparing the VPD algorithm results derived from site daily temperature observations against results derived from AMSR-E retrieved temperatures alone. An error analysis was conducted to determine the amount of error introduced in VPD estimates given known levels of error in satellite retrieved temperatures. Results indicate that the assumption generally holds for the high latitude study sites except for arid locations in mid-summer. VPD estimates using the method with AMSR-E retrieved temperatures compare favorably with site observations. The method can be applied to land surface temperature retrievals from any sensor with day and night surface or near-surface thermal measurements and shows potential for inferring near-surface wetness conditions where dense vegetation may hinder surface soil moisture retrievals from low-frequency microwave sensors. This work was carried out at The University of Montana, at San Diego State University, and at the Jet Propulsion Laboratory, California Institute of Technology, under contract to the National Aeronautics and Space Administration.

Computational studies of the helium-lithium hydride system

NASA Astrophysics Data System (ADS)

Taylor, Brian Keith

2000-12-01

We have computed an ab initio potential energy surface for the He-LiH system. We compute the He- LiH interaction energy at the CCSD(T) level using large correlation consistent atomic basis sets supplemented with bond functions. To capture the severe anisotropy of the He-LH potential, we interpolate our ab initio points in the angular direction with cubic splines, then expand the splines in terms of Legendre polynomials. We have constructed both a He-LiH rigid rotor potential and a complete He-LiH potential where the LiH bond length is allowed to change. The resulting potential surface has a unique shape. The He- LiH rigid rotor colinear geometry has a very attractive minimum of -176.7 cm-1, while the LiH-He colinear geometry has a local minimum of only -9.8 cm -1. Using our computed He-LiH potential energy surface, we investigate the collision dynamics of He-LiH. Using a totally quantum mechanical treatment of collisions dynamics, we compute both pure rotational and rovibrational state-to-state cross sections. We integrate our rovibrational cross sections over a Maxwell-Boltzmann distribution of energies to obtain temperature dependent vibrational excitation and relaxation rate constants. The vibrational excitation rate constants are very small for temperature below 400 K, but become significant at higher temperatures. These results suggests that He-LiH collisions probably were important in the very early Universe, especially in the larger primordial gas clouds. We also investigate the structure and dynamics of small HeN-LiH clusters using diffusion quantum Monte Carlo techniques. We find that three body effects are negligible, so we take the HeN-LiH potential to be a pairwise additive potential; we use the HFD-B3-FCI1 He-He potential of Aziz and Janzen [R. A. Aziz and A. R. Janzen, Phys. Rev. Lett. 74, 1586 (1995)] and our He-LiH potential. Because of the strong He-LiH attraction, one helium is always located in the attractive well at the lithium end of the LiH.

Experimental verification of nanoparticle jet minimum quantity lubrication effectiveness in grinding

NASA Astrophysics Data System (ADS)

Jia, Dongzhou; Li, Changhe; Zhang, Dongkun; Zhang, Yanbin; Zhang, Xiaowei

2014-12-01

In our experiment, K-P36 precision numerical control surface grinder was used for dry grinding, minimum quantity lubrication (MQL) grinding, nanoparticle jet MQL grinding, and traditional flood grinding of hardened 45 steel. A three-dimensional dynamometer was used to measure grinding force in the experiment. In this research, experiments were conducted to measure and calculate specific tangential grinding force, frictional coefficient, and specific grinding energy, thus verifying the lubrication performance of nanoparticles in surface grinding. Findings present that compared with dry grinding, the specific tangential grinding force of MQL grinding, nanoparticle jet MQL grinding, and flood grinding decreased by 45.88, 62.34, and 69.33 %, respectively. Their frictional coefficient was reduced by 11.22, 29.21, and 32.18 %, and the specific grinding energy declined by 45.89, 62.34, and 69.45 %, respectively. Nanoparticle jet MQL presented ideal lubrication effectiveness, which was attributed to the friction oil film with strong antifriction and anti-wear features formed by nanoparticles on the grinding wheel/workpiece interface. Moreover, lubricating properties of nanoparticles of the same size (50 nm) but different types were verified through experimentation. In our experiment, ZrO2 nanoparticles, polycrystal diamond (PCD) nanoparticles, and MoS2 nanoparticles were used in the comparison of nanoparticle jet MQL grinding. The experimental results manifest that MoS2 nanoparticles exhibited the optimal lubricating effectiveness, followed by PCD nanoparticles. Our research also integrated the properties of different nanoparticles to analyze the lubrication mechanisms of different nanoparticles. The experiment further verified the impact of nanoparticle concentration on the effectiveness of nanoparticle jet MQL in grinding. The experimental results demonstrate that when the nanoparticle mass fraction was 6 %, the minimum specific tangential grinding force, frictional coefficient, and specific grinding energy were 1.285 N/mm, 0.382, and 57.825 J/mm3, respectively. When nanoparticle mass fraction was smaller than 6 %, lubrication effects of nanoparticle jet MQL increased with the rising nanoparticle mass fraction. When nanoparticle mass fraction was larger than 6 %, lubrication effects of nanoparticle jet MQL decreased with the rising nanoparticle mass fraction.

A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. II. Backbone-local potentials of coarse-grained O 1 →4 -bonded polyglucose chains

NASA Astrophysics Data System (ADS)

Lubecka, Emilia A.; Liwo, Adam

2017-09-01

Based on the theory of the construction of coarse-grained force fields for polymer chains described in our recent work [A. K. Sieradzan et al., J. Chem. Phys. 146, 124106 (2017)], in this work effective coarse-grained potentials, to be used in the SUGRES-1P model of polysaccharides that is being developed in our laboratory, have been determined for the O ⋯O ⋯O virtual-bond angles (θ ) and for the dihedral angles for rotation about the O ⋯O virtual bonds (γ ) of 1 → 4 -linked glucosyl polysaccharides, for all possible combinations of [α ,β ]-[d,l]-glucose. The potentials of mean force corresponding to the virtual-bond angles and the virtual-bond dihedral angles were calculated from the free-energy surfaces of [α ,β ]-[d,l]-glucose pairs, determined by umbrella-sampling molecular-dynamics simulations with the AMBER12 force field, or combinations of the surfaces of two pairs sharing the overlapping residue, respectively, by integrating the respective Boltzmann factor over the dihedral angles λ for the rotation of the sugar units about the O ⋯O virtual bonds. Analytical expressions were subsequently fitted to the potentials of mean force. The virtual-bond-torsional potentials depend on both virtual-bond-dihedral angles and virtual-bond angles. The virtual-bond-angle potentials contain a single minimum at about θ =14 0° for all pairs except β -d-[α ,β ] -l-glucose, where the global minimum is shifted to θ =150° and a secondary minimum appears at θ =90°. The torsional potentials favor small negative γ angles for the α -d-glucose and extended negative angles γ for the β -d-glucose chains, as observed in the experimental structures of starch and cellulose, respectively. It was also demonstrated that the approximate expression derived based on Kubo's cluster-cumulant theory, whose coefficients depend on the identity of the disugar units comprising a trisugar unit that defines a torsional potential, fits simultaneously all torsional potentials very well, thus reducing the number of parameters significantly.

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.

STS studies of the surface of Bi2Se3

NASA Astrophysics Data System (ADS)

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

2012-02-01

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

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.

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

PubMed

Kroninger, Christopher M

2018-04-18

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

Molecular-Scale Description of SPAN80 Desorption from a Squalane-Water Interface.

PubMed

Tan, L; Pratt, L R; Chaudhari, M I

2018-04-05

Extensive all-atom molecular dynamics calculations on the water-squalane interface for nine different loadings with sorbitan monooleate (SPAN80), at T = 300 K, are analyzed for the surface tension equation of state, desorption free-energy profiles as they depend on loading, and to evaluate escape times for adsorbed SPAN80 into the bulk phases. These results suggest that loading only weakly affects accommodation of a SPAN80 molecule by this squalane-water interface. Specifically, the surface tension equation of state is simple through the range of high tension to high loading studied, and the desorption free-energy profiles are weakly dependent on loading here. The perpendicular motion of the centroid of the SPAN80 headgroup ring is well-described by a diffusional model near the minimum of the desorption free-energy profile. Lateral diffusional motion is weakly dependent on loading. Escape times evaluated on the basis of a diffusional model and the desorption free energies are 7 × 10 -2 s (into the squalane) and 3 × 10 2 h (into the water). The latter value is consistent with desorption times of related lab-scale experimental work.

A comparative study on performance of CBN inserts when turning steel under dry and wet conditions

NASA Astrophysics Data System (ADS)

Abdullah Bagaber, Salem; Razlan Yusoff, Ahmad

2017-10-01

Cutting fluids is the most unsustainable components of machining processes, it is negatively impacting on the environmental and additional energy required. Due to its high strength and corrosion resistance, the machinability of stainless steel has attracted considerable interest. This study aims to evaluate performance of cubic boron nitride (CBN) inserts for the machining parameters includes the power consumption and surface roughness. Due to the high single cutting-edge cost of CBN, the performance of significant is importance for hard finish turning. The present work also deals with a comparative study on power consumption and surface roughness under dry and flood conditions. Turning process of the stainless steel 316 was performed. A response surface methodology based box-behnken design (BBD) was utilized for statistical analysis. The optimum process parameters are determined as the overall performance index. The comparison study has been done between dry and wet stainless-steel cut in terms of minimum value of energy and surface roughness. The result shows the stainless still can be machined under dry condition with 18.57% improvement of power consumption and acceptable quality compare to the wet cutting. The CBN tools under dry cutting stainless steel can be used to reduce the environment impacts in terms of no cutting fluid use and less energy required which is effected in machining productivity and profit.

30 CFR 905.780 - Surface mining permit applications-Minimum requirements for reclamation and operation plan.

Code of Federal Regulations, 2010 CFR

2010-07-01

... requirements for reclamation and operation plan. 905.780 Section 905.780 Mineral Resources OFFICE OF SURFACE... reclamation and operation plan. Part 780 of this chapter, Surface Mining Permit Applications—Minimum Requirements for Reclamation and Operation Plan, shall apply to any person who makes application to conduct...

30 CFR 910.780 - Surface mining permit applications-minimum requirements for reclamation and operation plan.

Code of Federal Regulations, 2010 CFR

2010-07-01

... requirements for reclamation and operation plan. 910.780 Section 910.780 Mineral Resources OFFICE OF SURFACE... reclamation and operation plan. (a) Part 780 of this chapter, Surface Mining Permit Applications—Minimum Requirement for Reclamation and Operation Plan, shall apply to any person who makes application to conduct...

30 CFR 947.780 - Surface mining permit application-minimum requirements for reclamation and operation plan.

Code of Federal Regulations, 2010 CFR

2010-07-01

... requirements for reclamation and operation plan. 947.780 Section 947.780 Mineral Resources OFFICE OF SURFACE... reclamation and operation plan. (a) Part 780 of this chapter, Surface Mining Permit Application—Minimum Requirements for Reclamation and Operation Plan, shall apply to any person who makes application to conduct...

30 CFR 937.780 - Surface mining permit applications-minimum requirements for reclamation and operation plan.

Code of Federal Regulations, 2010 CFR

2010-07-01

... requirements for reclamation and operation plan. 937.780 Section 937.780 Mineral Resources OFFICE OF SURFACE... reclamation and operation plan. (a) Part 780 of this chapter, Surface Mining Permit Applications—Minimum Requirement for Reclamation and Operation Plan, shall apply to any person who makes application to conduct...

30 CFR 903.780 - Surface mining permit applications-Minimum requirements for reclamation and operation plan.

Code of Federal Regulations, 2010 CFR

2010-07-01

... requirements for reclamation and operation plan. 903.780 Section 903.780 Mineral Resources OFFICE OF SURFACE... reclamation and operation plan. Part 780 of this chapter, Surface Mining Permit Applications—Minimum Requirements for Reclamation and Operation Plan, applies to any person who submits an application to conduct...

30 CFR 942.780 - Surface mining permit applications-Minimum requirements for reclamation and operation plan.

Code of Federal Regulations, 2010 CFR

2010-07-01

... requirements for reclamation and operation plan. 942.780 Section 942.780 Mineral Resources OFFICE OF SURFACE... reclamation and operation plan. Part 780 of this chapter, Surface Mining Permit Applications—Minimum Requirements for Reclamation and Operation Plan, shall apply to any person who makes application to conduct...

30 CFR 941.780 - Surface mining permit applications-minimum requirements for reclamation and operation plan.

Code of Federal Regulations, 2010 CFR

2010-07-01

... requirements for reclamation and operation plan. 941.780 Section 941.780 Mineral Resources OFFICE OF SURFACE... for reclamation and operation plan. (a) Part 780 of this chapter, Surface Mining Permit Applications—Minimum Requirements for Reclamation and Operation Plan, shall apply to any person who makes application...

30 CFR 912.780 - Surface mining permit applications-minimum requirements for reclamation and operation plan.

Code of Federal Regulations, 2010 CFR

2010-07-01

... requirements for reclamation and operation plan. 912.780 Section 912.780 Mineral Resources OFFICE OF SURFACE... reclamation and operation plan. Part 780 of this chapter, Surface Mining Permit Applications—Minimum Requirements for Reclamation and Operation Plan, shall apply to any person who makes application to conduct...

30 CFR 933.780 - Surface mining permit applications-minimum requirements for reclamation and operation plan.

Code of Federal Regulations, 2010 CFR

2010-07-01

... requirements for reclamation and operation plan. 933.780 Section 933.780 Mineral Resources OFFICE OF SURFACE... for reclamation and operation plan. Part 780 of this chapter, Surface Mining Permit Applications—Minimum Requirements for Reclamation and Operation Plan, shall apply to any person who makes application...

30 CFR 939.780 - Surface mining permit applications-minimum requirements for reclamation and operations plan.

Code of Federal Regulations, 2010 CFR

2010-07-01

... requirements for reclamation and operations plan. 939.780 Section 939.780 Mineral Resources OFFICE OF SURFACE... for reclamation and operations plan. (a) Part 780 of this chapter, Surface Mining Permit Applications—Minimum Requirements for Reclamation and Operation Plan, shall apply to any person who makes application...

30 CFR 921.780 - Surface mining permit applications-minimum requirements for reclamation and operation plan.

Code of Federal Regulations, 2010 CFR

2010-07-01

... requirements for reclamation and operation plan. 921.780 Section 921.780 Mineral Resources OFFICE OF SURFACE... for reclamation and operation plan. Part 780 of this chapter, Surface Mining Permit Applications—Minimum Requirements for Reclamation and Operation Plan, shall apply to any person who makes application...

30 CFR 922.780 - Surface mining permit applications-minimum requirements for reclamation and operation plan.

Code of Federal Regulations, 2010 CFR

2010-07-01

... requirements for reclamation and operation plan. 922.780 Section 922.780 Mineral Resources OFFICE OF SURFACE... reclamation and operation plan. Part 780 of this chapter, Surface Mining Permit Applications—Minimum Requirements for Reclamation and Operation Plan, shall apply to any person who makes application to conduct...

Ab initio anharmonic vibrational frequency predictions for linear proton-bound complexes OC-H(+)-CO and N(2)-H(+)-N(2).

PubMed

Terrill, Kasia; Nesbitt, David J

2010-08-01

Ab initio anharmonic transition frequencies are calculated for strongly coupled (i) asymmetric and (ii) symmetric proton stretching modes in the X-H(+)-X linear ionic hydrogen bonded complexes for OCHCO(+) and N(2)HN(2)(+). The optimized potential surface is calculated in these two coordinates for each molecular ion at CCSD(T)/aug-cc-pVnZ (n = 2-4) levels and extrapolated to the complete-basis-set limit (CBS). Slices through both 2D surfaces reveal a relatively soft potential in the asymmetric proton stretching coordinate at near equilibrium geometries, which rapidly becomes a double minimum potential with increasing symmetric proton acceptor center of mass separation. Eigenvalues are obtained by solution of the 2D Schrödinger equation with potential/kinetic energy coupling explicity taken into account, converged in a distributed Gaussian basis set as a function of grid density. The asymmetric proton stretch fundamental frequency for N(2)HN(2)(+) is predicted at 848 cm(-1), with strong negative anharmonicity in the progression characteristic of a shallow "particle in a box" potential. The corresponding proton stretch fundamental for OCHCO(+) is anomalously low at 386 cm(-1), but with a strong alternation in the vibrational spacing due to the presence of a shallow D(infinityh) transition state barrier (Delta = 398 cm(-1)) between the two equivalent minimum geometries. Calculation of a 2D dipole moment surface and transition matrix elements reveals surprisingly strong combination and difference bands with appreciable intensity throughout the 300-1500 cm(-1) region. Corrected for zero point (DeltaZPE) and thermal vibrational excitation (DeltaE(vib)) at 300 K, the single and double dissociation energies in these complexes are in excellent agreement with thermochemical gas phase ion data.

Far-infrared vibration--rotation-tunneling spectroscopy of Ar--NH sub 3 : Intermolecular vibrations and effective angular potential energy surface

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

Schmuttenmaer, C.A.; Cohen, R.C.; Loeser, J.G.

Two new intermolecular vibration--rotation-tunneling (VRT) bands of Ar--NH{sub 3} have been measured using tunable far infrared laser spectroscopy. We have unambiguously assigned these and a previously measured FIR band (Gwo {ital et} {ital al}., Mol. Phys. {bold 71}, 453 (1990)) as {Pi}(1{sub 0}, {ital n}=0){l arrow}{Sigma}(0{sub 0}, {ital n}=0), {Sigma}(1{sub 0}, {ital n}=0){l arrow}{Sigma}(0{sub 0}, {ital n}=0), and {Sigma}(0{sub 0}, {ital n}=1){l arrow}{Sigma}(0{sub 0}, {ital n}=0). The three upper states of these are found to be strongly mixed by anisotropy and Coriolis effects. A simultaneous least squares fit of all transitions has yielded vibrational frequencies, rotational and centrifugal distortion constants,more » and a Coriolis parameter as well as quadrupole hyperfine coupling constants for the upper states. An effective angular potential energy surface for Ar--NH{sub 3} in its lowest stretching state has been determined from these data, after explicitly accounting for the effects of bend stretch interactions. Features of the surface include a global minimum at the near T-shaped configuration ({theta}=90{degree}), a 30 cm{sup {minus}1} to 60 cm{sup {minus}1} barrier to rotation at {theta}=180{degree} (or 0{degree}), and a very low barrier or possibly a secondary minimum at {theta}=0{degree} (or 180{degree}). Both attractive and repulsive interactions are shown to contribute significantly to the anisotropic forces in the complex. Comparison with {ital ab} {ital initio} calculations are presented.« less

Comparison of in situ microstructure measurements to different turbulence closure schemes in a 3-D numerical ocean circulation model

NASA Astrophysics Data System (ADS)

Costa, Andrea; Doglioli, Andrea M.; Marsaleix, Patrick; Petrenko, Anne A.

2017-12-01

In situ measurements of kinetic energy dissipation rate ε and estimates of eddy viscosity KZ from the Gulf of Lion (NW Mediterranean Sea) are used to assess the ability of k - ɛ and k - ℓ closure schemes to predict microscale turbulence in a 3-D numerical ocean circulation model. Two different surface boundary conditions are considered in order to investigate their influence on each closure schemes' performance. The effect of two types of stability functions and optical schemes on the k - ɛ scheme is also explored. Overall, the 3-D model predictions are much closer to the in situ data in the surface mixed layer as opposed to below it. Above the mixed layer depth, we identify one model's configuration that outperforms all the other ones. Such a configuration employs a k - ɛ scheme with Canuto A stability functions, surface boundary conditions parameterizing wave breaking and an appropriate photosynthetically available radiation attenuation length. Below the mixed layer depth, reliability is limited by the model's resolution and the specification of a hard threshold on the minimum turbulent kinetic energy.

Quasilocal energy and surface geometry of Kerr spacetime

NASA Astrophysics Data System (ADS)

Yu, Chengjie; Liu, Jian-Liang

2017-04-01

We study the quasilocal energy (QLE) and the surface geometry for Kerr spacetime in the Boyer-Lindquist coordinates without taking the slow rotation approximation. We also consider in the region r ≤2 m , which is inside the ergosphere. For a certain region, r >rk(a ) , the Gaussian curvature of the surface with constant t , r is positive, and for r >√{3 }a the critical value of the QLE is positive. We found that the three curves: the outer horizon r =r+(a ), r =rk(a ) and r =√{3 }a intersect at the point a =√{3 }m /2 , which is the limit for the horizon to be isometrically embedded into R3. The numerical result indicates that the Kerr QLE is monotonically decreasing to the ADM m from the region inside the ergosphere to large r . Based on the second law of black hole dynamics, the QLE is increasing with respect to the irreducible mass Mir. From the results of Chen-Wang-Yau, we conclude that in a certain region, r >rh(a ), the critical value of the Kerr QLE is a global minimum.

Quantal Study of the Exchange Reaction for N + N2 using an ab initio Potential Energy Surface

NASA Technical Reports Server (NTRS)

Wang, Dunyou; Stallcop, James R.; Huo, Winifred M.; Dateo, Christopher E.; Schwenke, David W.; Partridge, Harry; Kwak, Dochan (Technical Monitor)

2002-01-01

The N + N2 exchange rate is calculated using a time-dependent quantum dynamics method on a newly determined ab initio potential energy surface (PES) for the ground A" state. This ab initio PES shows a double barrier feature in the interaction region with the barrier height at 47.2 kcal/mol, and a shallow well between these two barriers, with the minimum at 43.7 kcal/mol. A quantum dynamics wave packet calculation has been carried out using the fitted PES to compute the cumulative reaction probability for the exchange reaction of N + N2(J=O). The J - K shift method is then employed to obtain the rate constant for this reaction. The calculated rate constant is compared with experimental data and a recent quasi-classical calculation using a LEPS PES. Significant differences are found between the present and quasiclassical results. The present rate calculation is the first accurate 3D quantal dynamics study for N + N2 reaction system and the ab initio PES reported here is the first such surface for N3.

Influence of microstructure and surface topography on the electrical conductivity of Cu and Ag thin films obtained by magnetron sputtering

NASA Astrophysics Data System (ADS)

Polonyankin, D. A.; Blesman, A. I.; Postnikov, D. V.

2017-05-01

Conductive thin films formation by copper and silver magnetron sputtering is one of high technological areas for industrial production of solar energy converters, energy-saving coatings, flat panel displays and touch control panels because of their high electrical and optical properties. Surface roughness and porosity, average grain size, internal stresses, orientation and crystal lattice type, the crystallinity degree are the main physical properties of metal films affecting their electrical resistivity and conductivity. Depending on the film thickness, the dominant conduction mechanism can affect bulk conductivity due to the flow of electron gas, and grain boundary conductivity. The present investigation assesses the effect of microstructure and surface topography on the electrical conductivity of magnetron sputtered Cu and Ag thin films using X-ray diffraction analysis, scanning electron and laser interference microscopy. The highest specific conductivity (78.3 MS m-1 and 84.2 MS m-1, respectively, for copper and silver films at the thickness of 350 nm) were obtained with the minimum values of roughness and grain size as well as a high degree of lattice structuredness.

A simple, one-step hydrothermal approach to durable and robust superparamagnetic, superhydrophobic and electromagnetic wave-absorbing wood

NASA Astrophysics Data System (ADS)

Wang, Hanwei; Yao, Qiufang; Wang, Chao; Fan, Bitao; Sun, Qingfeng; Jin, Chunde; Xiong, Ye; Chen, Yipeng

2016-10-01

In this work, lamellar MnFe2O4 was successfully planted on a wood surface through the association of hydrogen bonds via the one-pot hydrothermal method. Simultaneously, the fluoroalkylsilane (FAS-17) on the surface of the MnFe2O4 layer formed long-chain or network macromolecules through a poly-condensation process and provided a lower surface energy on the wood surface. The MnFe2O4/wood composite (FMW) presented superior superparamagnetism, superhydrophobicity and electromagnetic wave absorption performance. The results indicated a saturation magnetization of the FMW with excellent superparamagnetism of 28.24 emu·g-1. The minimum value of reflection loss of the FMW reached -8.29 dB at 16.39 GHz with a thickness of 3 mm. Even after mechanical impact and exposure to corrosive liquids, the FMW still maintained a superior superhydrophobicity performance.

A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H{sub 2}

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

Denis-Alpizar, Otoniel, E-mail: otonieldenisalpizar@gmail.com; Departamento de Física, Universidad de Matanzas, Matanzas 40100; Kalugina, Yulia

We present a new four-dimensional potential energy surface for the collisional excitation of HCN by H{sub 2}. Ab initio calculations of the HCN–H{sub 2} van der Waals complex, considering both molecules as rigid rotors, were carried out at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12a] level of theory using an augmented correlation-consistent triple zeta (aVTZ) basis set. The equilibrium structure is linear HCN–H{sub 2} with the nitrogen pointing towards H{sub 2} at an intermolecular separation of 7.20 a{sub 0}. The corresponding well depth is −195.20 cm{sup −1}. A secondary minimum of −183.59 cm{sup −1}more » was found for a T-shape configuration with the H of HCN pointing to the center of mass of H{sub 2}. We also determine the rovibrational energy levels of the HCN–para-H{sub 2} and HCN–ortho-H{sub 2} complexes. The calculated dissociation energies for the para and ortho complexes are 37.79 cm{sup −1} and 60.26 cm{sup −1}, respectively. The calculated ro-vibrational transitions in the HCN–H{sub 2} complex are found to agree by more than 0.5% with the available experimental data, confirming the accuracy of the potential energy surface.« less

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.

Electron attachment to the guanine-cytosine nucleic acid base pair and the effects of monohydration and proton transfer.

PubMed

Gupta, Ashutosh; Jaeger, Heather M; Compaan, Katherine R; Schaefer, Henry F

2012-05-17

The guanine-cytosine (GC) radical anion and its interaction with a single water molecule is studied using ab initio and density functional methods. Z-averaged second-order perturbation theory (ZAPT2) was applied to GC radical anion for the first time. Predicted spin densities show that the radical character is localized on cytosine. The Watson-Crick monohydrated GC anion is compared to neutral GC·H2O, as well as to the proton-transferred analogue on the basis of structural and energetic properties. In all three systems, local minima are identified that correspond to water positioned in the major and minor grooves of macromolecular DNA. On the anionic surface, two novel structures have water positioned above or below the GC plane. On the neutral and anionic surfaces, the global minimum can be described as water interacting with the minor groove. These structures are predicted to have hydration energies of 9.7 and 11.8 kcal mol(-1), respectively. Upon interbase proton-transfer (PT), the anionic global minimum has water positioned in the major groove, and the hydration energy increases to 13.4 kcal mol(-1). PT GC·H2O(•-) has distonic character; the radical character resides on cytosine, while the negative charge is localized on guanine. The effects of proton transfer are further investigated through the computed adiabatic electron affinities (AEA) of GC and monohydrated GC, and the vertical detachment energies (VDE) of the corresponding anions. Monohydration increases the AEAs and VDEs by only 0.1 eV, while proton-transfer increases the VDEs substantially (0.8 eV). The molecular charge distribution of monohydrated guanine-cytosine radical anion depends heavily on interbase proton transfer.

A new ab initio potential energy surface of LiClH (1A') system and quantum dynamics calculation for Li + HCl (v = 0, j = 0-2) → LiCl + H reaction

NASA Astrophysics Data System (ADS)

Tan, Rui Shan; Zhai, Huan Chen; Yan, Wei; Gao, Feng; Lin, Shi Ying

2017-04-01

A new ab initio potential energy surface (PES) for the ground state of Li + HCl reactive system has been constructed by three-dimensional cubic spline interpolation of 36 654 ab initio points computed at the MRCI+Q/aug-cc-pV5Z level of theory. The title reaction is found to be exothermic by 5.63 kcal/mol (9 kcal/mol with zero point energy corrections), which is very close to the experimental data. The barrier height, which is 2.99 kcal/mol (0.93 kcal/mol for the vibrationally adiabatic barrier height), and the depth of van der Waals minimum located near the entrance channel are also in excellent agreement with the experimental findings. This study also identified two more van der Waals minima. The integral cross sections, rate constants, and their dependence on initial rotational states are calculated using an exact quantum wave packet method on the new PES. They are also in excellent agreement with the experimental measurements.

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.

Estimation of Leakage Potential of Selected Sites in Interstate and Tri-State Canals Using Geostatistical Analysis of Selected Capacitively Coupled Resistivity Profiles, Western Nebraska, 2004

USGS Publications Warehouse

Vrabel, Joseph; Teeple, Andrew; Kress, Wade H.

2009-01-01

With increasing demands for reliable water supplies and availability estimates, groundwater flow models often are developed to enhance understanding of surface-water and groundwater systems. Specific hydraulic variables must be known or calibrated for the groundwater-flow model to accurately simulate current or future conditions. Surface geophysical surveys, along with selected test-hole information, can provide an integrated framework for quantifying hydrogeologic conditions within a defined area. In 2004, the U.S. Geological Survey, in cooperation with the North Platte Natural Resources District, performed a surface geophysical survey using a capacitively coupled resistivity technique to map the lithology within the top 8 meters of the near-surface for 110 kilometers of the Interstate and Tri-State Canals in western Nebraska and eastern Wyoming. Assuming that leakage between the surface-water and groundwater systems is affected primarily by the sediment directly underlying the canal bed, leakage potential was estimated from the simple vertical mean of inverse-model resistivity values for depth levels with geometrically increasing layer thickness with depth which resulted in mean-resistivity values biased towards the surface. This method generally produced reliable results, but an improved analysis method was needed to account for situations where confining units, composed of less permeable material, underlie units with greater permeability. In this report, prepared by the U.S. Geological Survey in cooperation with the North Platte Natural Resources District, the authors use geostatistical analysis to develop the minimum-unadjusted method to compute a relative leakage potential based on the minimum resistivity value in a vertical column of the resistivity model. The minimum-unadjusted method considers the effects of homogeneous confining units. The minimum-adjusted method also is developed to incorporate the effect of local lithologic heterogeneity on water transmission. Seven sites with differing geologic contexts were selected following review of the capacitively coupled resistivity data collected in 2004. A reevaluation of these sites using the mean, minimum-unadjusted, and minimum-adjusted methods was performed to compare the different approaches for estimating leakage potential. Five of the seven sites contained underlying confining units, for which the minimum-unadjusted and minimum-adjusted methods accounted for the confining-unit effect. Estimates of overall leakage potential were lower for the minimum-unadjusted and minimum-adjusted methods than those estimated by the mean method. For most sites, the local heterogeneity adjustment procedure of the minimum-adjusted method resulted in slightly larger overall leakage-potential estimates. In contrast to the mean method, the two minimum-based methods allowed the least permeable areas to control the overall vertical permeability of the subsurface. The minimum-adjusted method refined leakage-potential estimation by additionally including local lithologic heterogeneity effects.

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

NASA Astrophysics Data System (ADS)

Richter, Falk; Carbonnière, P.

2018-02-01

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

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.

A computational study on the adsorption configurations and reactions of SiHx(x = 1-4) on clean and H-covered Si(100) surfaces

NASA Astrophysics Data System (ADS)

Le, Thong N.-M.; Raghunath, P.; Huynh, Lam K.; Lin, M. C.

2016-11-01

Possible adsorption configurations of H and SiHx (x = 1 - 4) on clean and H-covered Si(100) surfaces are determined by using spin-polarized DFT calculations. The results show that, on the clean surface, the gas-phase hydrogen atom and SiH3 radicals effectively adsorb on the top sites, while SiH and SiH2 prefer the bridge sites of the first layer. Another possibility for SiH is to reside on the hollow sites with a triple-bond configuration. For a partially H-coverd Si(100) surface, the mechanism is similar but with higher adsorption energies in most cases. This suggests that the surface species become more stable in the presence of surface hydrogens. The minimum energy paths for the adsorption/migration and reactions of H/SiHx species on the surfaces are explored using the climbing image-nudged elastic band method. The competitive surface processes for Si thin-film formation from SiHx precursors are also predicted. The study reveals that the migration of hydrogen adatom is unimportant with respect to leaving open surface sites because of its high barriers (>29.0 kcal/mol). Alternatively, the abstraction of hydrogen adatoms by H/SiHx radicals is more favorable. Moreover, the removal of hydrogen atoms from adsorbed SiHx, an essential step for forming Si layers, is dominated by abstraction rather than the decomposition processes.

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

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

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

2014-12-28

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

30 CFR 937.780 - Surface mining permit applications-minimum requirements for reclamation and operation plan.

Code of Federal Regulations, 2013 CFR

2013-07-01

... OPERATIONS WITHIN EACH STATE OREGON § 937.780 Surface mining permit applications—minimum requirements for... 468.350 and ORS 468.500 through ORS 468.580) administered by the Oregon Department of Environmental...

30 CFR 937.780 - Surface mining permit applications-minimum requirements for reclamation and operation plan.

Code of Federal Regulations, 2011 CFR

2011-07-01

... OPERATIONS WITHIN EACH STATE OREGON § 937.780 Surface mining permit applications—minimum requirements for... 468.350 and ORS 468.500 through ORS 468.580) administered by the Oregon Department of Environmental...

30 CFR 937.780 - Surface mining permit applications-minimum requirements for reclamation and operation plan.

Code of Federal Regulations, 2014 CFR

2014-07-01

... OPERATIONS WITHIN EACH STATE OREGON § 937.780 Surface mining permit applications—minimum requirements for... 468.350 and ORS 468.500 through ORS 468.580) administered by the Oregon Department of Environmental...

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

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

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

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

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

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

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

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

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

PubMed

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

2017-10-21

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

Resonance of relativistic electrons with electromagnetic ion cyclotron waves

DOE PAGES

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

2015-06-29

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

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

Molecular modelling study of changes induced by netropsin binding to nucleosome core particles.

PubMed Central

Pérez, J J; Portugal, J

1990-01-01

It is well known that certain sequence-dependent modulators in structure appear to determine the rotational positioning of DNA on the nucleosome core particle. That preference is rather weak and could be modified by some ligands as netropsin, a minor-groove binding antibiotic. We have undertaken a molecular modelling approach to calculate the relative energy of interaction between a DNA molecule and the protein core particle. The histones particle is considered as a distribution of positive charges on the protein surface that interacts with the DNA molecule. The molecular electrostatic potentials for the DNA, simulated as a discontinuous cylinder, were calculated using the values for all the base pairs. Computing these parameters, we calculated the relative energy of interaction and the more stable rotational setting of DNA. The binding of four molecules of netropsin to this model showed that a new minimum of energy is obtained when the DNA turns toward the protein surface by about 180 degrees, so a new energetically favoured structure appears where netropsin binding sites are located facing toward the histones surface. The effect of netropsin could be explained in terms of an induced change in the phasing of DNA on the core particle. The induced rotation is considered to optimize non-bonded contacts between the netropsin molecules and the DNA backbone. PMID:2165249

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

Do the energy fluxes and surface conductance of boreal coniferous forests in Europe scale with leaf area?

PubMed

Launiainen, Samuli; Katul, Gabriel G; Kolari, Pasi; Lindroth, Anders; Lohila, Annalea; Aurela, Mika; Varlagin, Andrej; Grelle, Achim; Vesala, Timo

2016-12-01

Earth observing systems are now routinely used to infer leaf area index (LAI) given its significance in spatial aggregation of land surface fluxes. Whether LAI is an appropriate scaling parameter for daytime growing season energy budget, surface conductance (G s ), water- and light-use efficiency and surface-atmosphere coupling of European boreal coniferous forests was explored using eddy-covariance (EC) energy and CO 2 fluxes. The observed scaling relations were then explained using a biophysical multilayer soil-vegetation-atmosphere transfer model as well as by a bulk G s representation. The LAI variations significantly alter radiation regime, within-canopy microclimate, sink/source distributions of CO 2 , H 2 O and heat, and forest floor fluxes. The contribution of forest floor to ecosystem-scale energy exchange is shown to decrease asymptotically with increased LAI, as expected. Compared with other energy budget components, dry-canopy evapotranspiration (ET) was reasonably 'conservative' over the studied LAI range 0.5-7.0 m 2 m -2 . Both ET and G s experienced a minimum in the LAI range 1-2 m 2 m -2 caused by opposing nonproportional response of stomatally controlled transpiration and 'free' forest floor evaporation to changes in canopy density. The young forests had strongest coupling with the atmosphere while stomatal control of energy partitioning was strongest in relatively sparse (LAI ~2 m 2 m -2 ) pine stands growing on mineral soils. The data analysis and model results suggest that LAI may be an effective scaling parameter for net radiation and its partitioning but only in sparse stands (LAI <3 m 2 m -2 ). This finding emphasizes the significance of stand-replacing disturbances on the controls of surface energy exchange. In denser forests, any LAI dependency varies with physiological traits such as light-saturated water-use efficiency. The results suggest that incorporating species traits and site conditions are necessary when LAI is used in upscaling energy exchanges of boreal coniferous forests. © 2016 John Wiley & Sons Ltd.

Experimental study of the impact of large-scale wind farms on land-atmosphere exchanges

NASA Astrophysics Data System (ADS)

Zhang, wei; Markfort, Corey; Porté-Agel, Fernando

2013-04-01

Wind energy is one of the fastest growing sources of renewable energy world-wide, and it is expected that many more large-scale wind farms will be built and cover a significant portion of land and ocean surfaces. By extracting kinetic energy from the atmospheric boundary layer and converting it to electricity, wind farms may affect the transport of momentum, heat, moisture and trace gases (e.g. CO2) between the atmosphere and the land surface locally and globally. Understanding wind farm-atmosphere interactions and subsequent environmental impacts are complicated by the effects of turbine array configuration, wind farm size, land-surface characteristics and atmospheric thermal stability. In particular, surface scalar flux is influenced by wind farms and needs to be appropriately parameterized in meso-scale and/or high-resolution numerical models. Wind-tunnel experiments of model wind farms with perfectly aligned and staggered configurations, having the same turbine distribution density, were conducted in a neutral turbulent boundary layer with a surface heat source. Turbulent flow and fluxes over and through the wind farm were measured using a custom x-wire/cold-wire anemometer; and surface scalar flux was measured with an array of surface-mounted heat flux sensors within the quasi-developed flow regime. Although the overall surface heat flux change produced by the wind farms was found to be small, with a net reduction of 4% for the staggered wind farm and nearly zero for the aligned wind farm, the highly heterogeneous spatial distribution of the surface heat flux, dependent on wind farm layout, is significant. The difference between the minimum and maximum surface heat fluxes could be up to 12% and 7% in aligned and staggered wind farms, respectively. This finding is important for planning intensive agriculture practices and optimizing agricultural land use with regard to wind energy project development. The well-controlled wind-tunnel experiments presented here also provide a first comprehensive dataset on turbulent flow and scalar transport in wind farms, which can be further used to develop and validate new parameterizations for surface scalar fluxes in numerical models.

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.

Early experience in using and 18 Me V linear accelerator for mycosis fungoides at Howard University Hospital.

PubMed

Kumar, P P; Henschke, K; Mandal, K P; Nibhanupudy, J R; Patel, I S

1977-04-01

This paper describes the problems and solutions in using 18 MeV linear accelerator, with minimum 6 MeV electron capability, for total skin irradiation for mycosis fungoides. The 6 MeV electron energy can be degraded to acceptable electron energy of 3.2 MeV by interposing a plexiglass sheet of 9.6 mm in the beam. To minimize the bremsstrahlung, the degrading plexiglass should be kept away from the machine head. A wide area with uniform dose distribution over single plane can be achieved by using dual fields but homogenous dose distribution over irregular body surface cannot be achieved mainly because of self-shielding. The nails and the ocular lens can be easily shielded from the low energy electrons with 1.5 mm lead shield.

Remote estimation of the surface characteristics and energy balance over an urban-rural area and the effects of surface heat flux on plume spread and concentration. M.S. Thesis; [St. Louis, Missouri, the Land Between the Lakes, Kentucky and Clarksville, Tennessee

NASA Technical Reports Server (NTRS)

Dicristofaro, D. C. (Principal Investigator)

1980-01-01

A one dimensional boundary layer model was used in conjunction with satellite derived infrared surface temperatures to deduce values of moisture availability, thermal inertia, heat and evaporative fluxes. The Penn State satellite image display system, a sophisticated image display facility, was used to remotely sense these various parameters for three cases: St. Louis, Missouri; the Land Between the Lakes, Kentucky; and Clarksville, Tennessee. The urban centers displayed the maximum daytime surface temperatures which correspond to the minimum values of moisture availability. The urban center of St. Louis and the bodies of water displayed the maximum nighttime surface temperatures which correspond to the maximum thermal inertia values. It is shown that moisture availability and thermal inertia are very much responsible for the formation of important temperature variations over the urban rural complex.

Thermal characteristics of the lunar surface layer.

NASA Technical Reports Server (NTRS)

Cremers, C. J.; Birkebak, R. C.; White, J. E.

1972-01-01

The thermophysical properties of the fines from the Apollo 12 landing site have been determined as a function of their relevant parameters. These properties include the thermal conductivity, thermal diffusivity, directional reflectance and emittance. The density used was the same as that observed from the returned core-tube samples and so should be close to the true density of the surface layer at the Apollo 12 site. The measured properties are used to calculate the diurnal temperature variation of the moon's surface as well as for several depths below the surface. The maximum surface of 389 K is obtained at lunar noon while the minimum temperature of 86.1 K is obtained at sunrise. It is shown that the most significant effects on temperature, as compared with previous calculations, are caused by using the directional reflectance which controls the amount of solar energy absorption during the day in place of a constant hemispherical reflectance. The results are compared with previous analyses and remote measurements.

Optimization of dual-energy subtraction chest radiography by use of a direct-conversion flat-panel detector system.

PubMed

Fukao, Mari; Kawamoto, Kiyosumi; Matsuzawa, Hiroaki; Honda, Osamu; Iwaki, Takeshi; Doi, Tsukasa

2015-01-01

We aimed to optimize the exposure conditions in the acquisition of soft-tissue images using dual-energy subtraction chest radiography with a direct-conversion flat-panel detector system. Two separate chest images were acquired at high- and low-energy exposures with standard or thick chest phantoms. The high-energy exposure was fixed at 120 kVp with the use of an auto-exposure control technique. For the low-energy exposure, the tube voltages and entrance surface doses ranged 40-80 kVp and 20-100 % of the dose required for high-energy exposure, respectively. Further, a repetitive processing algorithm was used for reduction of the image noise generated by the subtraction process. Seven radiology technicians ranked soft-tissue images, and these results were analyzed using the normalized-rank method. Images acquired at 60 kVp were of acceptable quality regardless of the entrance surface dose and phantom size. Using a repetitive processing algorithm, the minimum acceptable doses were reduced from 75 to 40 % for the standard phantom and to 50 % for the thick phantom. We determined that the optimum low-energy exposure was 60 kVp at 50 % of the dose required for the high-energy exposure. This allowed the simultaneous acquisition of standard radiographs and soft-tissue images at 1.5 times the dose required for a standard radiograph, which is significantly lower than the values reported previously.

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

PubMed

Xu, Minzhong; Bacić, Zlatko

2007-08-09

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

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...

Characterization of land surface energy fluxes in a tropical lowland rice paddy

NASA Astrophysics Data System (ADS)

Chatterjee, Dibyendu; Tripathi, Rahul; Chatterjee, Sumanta; Debnath, Manish; Shahid, Mohammad; Bhattacharyya, Pratap; Swain, Chinmaya Kumar; Tripathy, Rojalin; Bhattacharya, Bimal K.; Nayak, Amaresh Kumar

2018-04-01

A field experiment was conducted in 2015 to study the land surface energy fluxes from tropical lowland rice paddy in eastern India with an objective to determine the mass, momentum, and energy exchange rates between rice paddies and the atmosphere. All the land surface energy fluxes were measured by eddy covariance (EC) system (make Campbell Scientific) in dry season (DS, 1-125 Julian days), dry fallow (DF, 126-181 Julian days), wet season (WS, 182-324 Julian days), and wet fallow (WF, 325-365 Julian days). The rice was cultivated in dry season (January-May) and wet season (July-November) in low wet lands and the ground is kept fallow during the remainder of the year. Results showed that albedo varied from 0.09 to 0.24 and showed positive value from morning 6:00 h until evening 18:00 h. Mean soil temperature (T g) was highest in DF, while the skin temperature (T s) was highest in WS. Average Bowen ratio (B) ranged from 0.21 to 0.64 and large variation in B was observed during the fallow periods as compared to the cropping seasons. The magnitude of aerodynamic, canopy, and climatological resistances increased with the progress of cropping season and their magnitudes decreased during the end of both cropping seasons and found minimum during the fallow periods. At a constant vapor pressure deficit (VPD) at 0.16, 0.18, 0.15, and 0.43 kPa, latent heat flux (LE) initially increased, but later it tended to level off with an increase in VPD. The actual evapotranspiration (ETa) during both the cropping seasons was higher than the fallow period. This study can be used as a source of default values for many land surface energy fluxes which are required in various meteorological or air-quality models for rice paddies. A larger imbalance of energy was observed during the wet season as the energy is stored and perhaps advected in the fresh water.

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

Global minimum profile error (GMPE) - a least-squares-based approach for extracting macroscopic rate coefficients for complex gas-phase chemical reactions.

PubMed

Duong, Minh V; Nguyen, Hieu T; Mai, Tam V-T; Huynh, Lam K

2018-01-03

Master equation/Rice-Ramsperger-Kassel-Marcus (ME/RRKM) has shown to be a powerful framework for modeling kinetic and dynamic behaviors of a complex gas-phase chemical system on a complicated multiple-species and multiple-channel potential energy surface (PES) for a wide range of temperatures and pressures. Derived from the ME time-resolved species profiles, the macroscopic or phenomenological rate coefficients are essential for many reaction engineering applications including those in combustion and atmospheric chemistry. Therefore, in this study, a least-squares-based approach named Global Minimum Profile Error (GMPE) was proposed and implemented in the MultiSpecies-MultiChannel (MSMC) code (Int. J. Chem. Kinet., 2015, 47, 564) to extract macroscopic rate coefficients for such a complicated system. The capability and limitations of the new approach were discussed in several well-defined test cases.

Locating structures and evolution pathways of reconstructed rutile TiO2(011) using genetic algorithm aided density functional theory calculations.

PubMed

Ding, Pan; Gong, Xue-Qing

2016-05-01

Titanium dioxide (TiO2) is an important metal oxide that has been used in many different applications. TiO2 has also been widely employed as a model system to study basic processes and reactions in surface chemistry and heterogeneous catalysis. In this work, we investigated the (011) surface of rutile TiO2 by focusing on its reconstruction. Density functional theory calculations aided by a genetic algorithm based optimization scheme were performed to extensively sample the potential energy surfaces of reconstructed rutile TiO2 structures that obey (2 × 1) periodicity. A lot of stable surface configurations were located, including the global-minimum configuration that was proposed previously. The wide variety of surface structures determined through the calculations performed in this work provide insight into the relationship between the atomic configuration of a surface and its stability. More importantly, several analytical schemes were proposed and tested to gauge the differences and similarities among various surface structures, aiding the construction of the complete pathway for the reconstruction process.

Spatial variations of the local density of states modified by CDWs in 1 T- TaS2- xSex

NASA Astrophysics Data System (ADS)

Hasegawa, T.; Yamaguchi, W.; Kim, J.-J.; Wei, W.; Nantoh, M.; Ikuta, H.; Kitazawa, K.; Manivannan, A.; Fujishima, A.; Uchinokura, K.

1994-07-01

Spatial variations of the local density of states (LDOS) near the Fermi level have been observed on the layered dichalcogenides 1 T- TaS2- xSex ( x = 0, 0.2, 2) for the first time. The tunneling spectra on the cleaved surfaces were measured by atomic-site tunneling (AST) spectroscopy technique at room temperature. In 1T-TaS 2, the LDOS was substantially different among the three inequivalent Ta atomic sites induced by the CDW formation. However, the surface electronic structure became homogeneous, as the Se content was increased. By substituting Se for S, the minimum position of the LDOS was systematically shifted to a higher energy side above the Fermi level.

Jovian ultraviolet auroral activity, 1981-1991

NASA Technical Reports Server (NTRS)

Livengood, T. A.; Moos, H. W.; Ballester, G. E.; Prange, R. M.

1992-01-01

IUE observations of H2 UV emissions for the 1981-1991 period are presently used to investigate the auroral brightness distribution on the surface of Jupiter. The brightness, which is diagnostic of energy input to the atmosphere as well as of magnetospheric processes, is determined by comparing model-predicted brightnesses against empirical ones. The north and south aurorae appear to be correlated in brightness and in variations of the longitude of peak brightness. There are strong fluctuations in all the parameters of the brightness distribution on much shorter time scales than those of solar maximum-minimum.

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-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.

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.

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

Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling

DOE PAGES

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

2014-10-27

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

Free energy decomposition of protein-protein interactions.

PubMed

Noskov, S Y; Lim, C

2001-08-01

A free energy decomposition scheme has been developed and tested on antibody-antigen and protease-inhibitor binding for which accurate experimental structures were available for both free and bound proteins. Using the x-ray coordinates of the free and bound proteins, the absolute binding free energy was computed assuming additivity of three well-defined, physical processes: desolvation of the x-ray structures, isomerization of the x-ray conformation to a nearby local minimum in the gas-phase, and subsequent noncovalent complex formation in the gas phase. This free energy scheme, together with the Generalized Born model for computing the electrostatic solvation free energy, yielded binding free energies in remarkable agreement with experimental data. Two assumptions commonly used in theoretical treatments; viz., the rigid-binding approximation (which assumes no conformational change upon complexation) and the neglect of vdW interactions, were found to yield large errors in the binding free energy. Protein-protein vdW and electrostatic interactions between complementary surfaces over a relatively large area (1400--1700 A(2)) were found to drive antibody-antigen and protease-inhibitor binding.

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.

Design of a Minimum Surface-Effect Three Degree-of-Freedom Micromanipulator

NASA Technical Reports Server (NTRS)

Goldfarb, Michael; Speich, John E.

1997-01-01

This paper describes the fundamental physical motivations for small-scale minimum surface-effect design, and presents a three degree-of-freedom micromanipulator design that incorporates a minimum surface-effect approach. The primary focus of the design is the split-tube flexure, a unique small-scale revolute joint that exhibits a considerably larger range of motion and significantly better multi-axis revolute joint characteristics than a conventional flexure. The development of this joint enables the implementation of a small-scale spatially-loaded revolute joint-based manipulator with well-behaved kinematic characteristics and without the backlash and stick-slip behavior that would otherwise prevent precision control

Minimum Surface-Effect Microgripper Design for Force-Reflective Telemanipulation of a Microscopic Environment

NASA Technical Reports Server (NTRS)

Goldfarb, Michael; Celanovic, Nikola

1996-01-01

This paper describes the fundamental physical motivations for minimum surface effect design, and presents a microgripper that incorporates a piezoelectric ceramic actuator and a flexure-based structure and transmission. The microgripper serves effectively as a one degree-of-freedom prototype of minimum surface effect micromanipulator design. Data is presented that characterizes the microgripper performance under both pure position and pure force control, followed by a discussion of the attributes and limitations of flexure-based design. The microgripper is interfaced with a force-reflective macrogripper, and the pair controlled with a hybrid position/force scheme. Data is presented that illustrates the effective operation of the telerobotic pair.

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.

Pt/Au nanoalloy supported on alumina and chlorided alumina: DFT and experimental analysis

NASA Astrophysics Data System (ADS)

Sharifi, N.; Falamaki, C.; Ghorbanzadeh Ahangari, M.

2018-04-01

Density functional theory (DFT) was used to explore the adsorption of Pt/Au nanoalloy onto a pure and chlorided γ-Al2O3(110) surface, which has been applied in numerous catalytic reactions. First, we considered the adsorption properties of Pt clusters (n ≤ 5) onto the Al2O3(110) surface to determine the most stable Pt cluster on alumina surface in reforming processes. After full structural relaxations of Pt clusters at various configurations on alumina, our computed results expressed that the minimum binding energy (‑5.67 eV) is accrued for Pt4 cluster and the distance between the nearest Pt atom in the cluster to the alumina surface is equal to 1.13 Å. Then, we investigated the binding energies, geometries, and electronic properties of adsorbed Aun clusters (n ≤ 6) on the γ-Al2O3(110) surface. Our studied showed that Au5 was the most thermodynamically stable structure on γ-Al2O3. Finally, we inspected these properties for adsorbed Au clusters onto the Pt4-decorated alumina (Aun/Pt4-alumina) system. The binding energy of the Au4/Pt4-alumina system was ‑5.01 eV, and the distance between Au4 cluster and Pt4-alumina was 1.33 Å. The Au4/Pt4alumina system was found to be the most stable nanometer-sized catalyst design. At last, our first-principles calculations predicted that the best position of embedment Cl on the Au4/Pt4-alumina.

What experiments on pinned nanobubbles can tell about the critical nucleus for bubble nucleation.

PubMed

Xiao, Qianxiang; Liu, Yawei; Guo, Zhenjiang; Liu, Zhiping; Frenkel, Daan; Dobnikar, Jure; Zhang, Xianren

2017-12-22

The process of homogeneous bubble nucleation is almost impossible to probe experimentally, except near the critical point or for liquids under large negative tension. Elsewhere in the phase diagram, the bubble nucleation barrier is so high as to be effectively insurmountable. Consequently, there is a severe lack of experimental studies of homogenous bubble nucleation under conditions of practical importance (e.g., cavitation). Here we use a simple geometric relation to show that we can obtain information about the homogeneous nucleation process from Molecular Dynamics studies of bubble formation in solvophobic nanopores on a solid surface. The free energy of pinned nanobubbles has two extrema as a function of volume: one state corresponds to a free-energy maximum ("the critical nucleus"), the other corresponds to a free-energy minimum (the metastable, pinned nanobubble). Provided that the surface tension does not depend on nanobubble curvature, the radius of the curvature of the metastable surface nanobubble is independent of the radius of the pore and is equal to the radius of the critical nucleus in homogenous bubble nucleation. This observation opens the way to probe the parameters that determine homogeneous bubble nucleation under experimentally accessible conditions, e.g. with AFM studies of metastable nanobubbles. Our theoretical analysis also indicates that a surface with pores of different sizes can be used to determine the curvature corrections to the surface tension. Our conclusions are not limited to bubble nucleation but suggest that a similar approach could be used to probe the structure of critical nuclei in crystal nucleation.

The global surface temperatures of the Moon as measured by the Diviner Lunar Radiometer Experiment

NASA Astrophysics Data System (ADS)

Williams, J.-P.; Paige, D. A.; Greenhagen, B. T.; Sefton-Nash, E.

2017-02-01

The Diviner Lunar Radiometer Experiment onboard the Lunar Reconnaissance Orbiter (LRO) has been acquiring solar reflectance and mid-infrared radiance measurements nearly continuously since July of 2009. Diviner is providing the most comprehensive view of how regoliths on airless bodies store and exchange thermal energy with the space environment. Approximately a quarter trillion calibrated radiance measurements of the Moon, acquired over 5.5 years by Diviner, have been compiled into a 0.5° resolution global dataset with a 0.25 h local time resolution. Maps generated with this dataset provide a global perspective of the surface energy balance of the Moon and reveal the complex and extreme nature of the lunar surface thermal environment. Our achievable map resolution, both spatially and temporally, will continue to improve with further data acquisition. Daytime maximum temperatures are sensitive to the albedo of the surface and are ∼387-397 K at the equator, dropping to ∼95 K just before sunrise, though anomalously warm areas characterized by high rock abundances can be > 50 K warmer than the zonal average nighttime temperatures. An asymmetry is observed between the morning and afternoon temperatures due to the thermal inertia of the lunar regolith with the dusk terminator ∼30 K warmer than the dawn terminator at the equator. An increase in albedo with incidence angle is required to explain the observed decrease in temperatures with latitude. At incidence angles exceeding ∼40°, topography and surface roughness influence temperatures resulting in increasing scatter in temperatures and anisothermality between Diviner channels. Nighttime temperatures are sensitive to the thermophysical properties of the regolith. High thermal inertia (TI) materials such as large rocks, remain warmer during the long lunar night and result in anomalously warm nighttime temperatures and anisothermality in the Diviner channels. Anomalous maximum and minimum temperatures are highlighted by subtracting the zonal mean temperatures from maps. Terrains can be characterized as low or high reflectance and low or high TI. Low maximum temperatures result from high reflectance surfaces while low minimum temperatures from low-TI material. Conversely, high maximum temperatures result from dark surface, and high minimum temperatures from high-TI materials. Impact craters are found to modify regolith properties over large distances. The thermal signature of Tycho is asymmetric, consistent with an oblique impact coming from the west. Some prominent crater rays are visible in the thermal data and require material with a higher thermal inertial than nominal regolith. The influence of the formation of the Orientale basin on the regolith properties is observable over a substantial portion of the western hemisphere despite its age (∼3.8 Gyr), and may have contributed to mixing of highland and mare material on the southwest margin of Oceanus Procellarum where the gradient in radiative properties at the mare-highland contact is broad (∼200 km).

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.

Heterogeneous nucleation from a supercooled ionic liquid on a carbon surface

NASA Astrophysics Data System (ADS)

He, Xiaoxia; Shen, Yan; Hung, Francisco R.; Santiso, Erik E.

2016-12-01

Classical molecular dynamics simulations were used to study the nucleation of the crystal phase of the ionic liquid [dmim+][Cl-] from its supercooled liquid phase, both in the bulk and in contact with a graphitic surface of D = 3 nm. By combining the string method in collective variables [Maragliano et al., J. Chem. Phys. 125, 024106 (2006)], with Markovian milestoning with Voronoi tessellations [Maragliano et al., J. Chem. Theory Comput. 5, 2589-2594 (2009)] and order parameters for molecular crystals [Santiso and Trout, J. Chem. Phys. 134, 064109 (2011)], we computed minimum free energy paths, the approximate size of the critical nucleus, the free energy barrier, and the rates involved in these nucleation processes. For homogeneous nucleation, the subcooled liquid phase has to overcome a free energy barrier of ˜85 kcal/mol to form a critical nucleus of size ˜3.6 nm, which then grows into the monoclinic crystal phase. This free energy barrier becomes about 42% smaller (˜49 kcal/mol) when the subcooled liquid phase is in contact with a graphitic disk, and the critical nucleus formed is about 17% smaller (˜3.0 nm) than the one observed for homogeneous nucleation. The crystal formed in the heterogeneous nucleation scenario has a structure that is similar to that of the bulk crystal, with the exception of the layers of ions next to the graphene surface, which have larger local density and the cations lie with their imidazolium rings parallel to the graphitic surface. The critical nucleus forms near the graphene surface separated only by these layers of ions. The heterogeneous nucleation rate (˜4.8 × 1011 cm-3 s-1) is about one order of magnitude faster than the homogeneous rate (˜6.6 × 1010 cm-3 s-1). The computed free energy barriers and nucleation rates are in reasonable agreement with experimental and simulation values obtained for the homogeneous and heterogeneous nucleation of other systems (ice, urea, Lennard-Jones spheres, and oxide glasses).

Heterogeneous nucleation from a supercooled ionic liquid on a carbon surface.

PubMed

He, Xiaoxia; Shen, Yan; Hung, Francisco R; Santiso, Erik E

2016-12-07

Classical molecular dynamics simulations were used to study the nucleation of the crystal phase of the ionic liquid [dmim + ][Cl - ] from its supercooled liquid phase, both in the bulk and in contact with a graphitic surface of D = 3 nm. By combining the string method in collective variables [Maragliano et al., J. Chem. Phys. 125, 024106 (2006)], with Markovian milestoning with Voronoi tessellations [Maragliano et al., J. Chem. Theory Comput. 5, 2589-2594 (2009)] and order parameters for molecular crystals [Santiso and Trout, J. Chem. Phys. 134, 064109 (2011)], we computed minimum free energy paths, the approximate size of the critical nucleus, the free energy barrier, and the rates involved in these nucleation processes. For homogeneous nucleation, the subcooled liquid phase has to overcome a free energy barrier of ∼85 kcal/mol to form a critical nucleus of size ∼3.6 nm, which then grows into the monoclinic crystal phase. This free energy barrier becomes about 42% smaller (∼49 kcal/mol) when the subcooled liquid phase is in contact with a graphitic disk, and the critical nucleus formed is about 17% smaller (∼3.0 nm) than the one observed for homogeneous nucleation. The crystal formed in the heterogeneous nucleation scenario has a structure that is similar to that of the bulk crystal, with the exception of the layers of ions next to the graphene surface, which have larger local density and the cations lie with their imidazolium rings parallel to the graphitic surface. The critical nucleus forms near the graphene surface separated only by these layers of ions. The heterogeneous nucleation rate (∼4.8 × 10 11 cm -3 s -1 ) is about one order of magnitude faster than the homogeneous rate (∼6.6 × 10 10 cm -3 s -1 ). The computed free energy barriers and nucleation rates are in reasonable agreement with experimental and simulation values obtained for the homogeneous and heterogeneous nucleation of other systems (ice, urea, Lennard-Jones spheres, and oxide glasses).

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

PubMed

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

2018-03-22

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

Information dynamics in living systems: prokaryotes, eukaryotes, and cancer.

PubMed

Frieden, B Roy; Gatenby, Robert A

2011-01-01

Living systems use information and energy to maintain stable entropy while far from thermodynamic equilibrium. The underlying first principles have not been established. We propose that stable entropy in living systems, in the absence of thermodynamic equilibrium, requires an information extremum (maximum or minimum), which is invariant to first order perturbations. Proliferation and death represent key feedback mechanisms that promote stability even in a non-equilibrium state. A system moves to low or high information depending on its energy status, as the benefit of information in maintaining and increasing order is balanced against its energy cost. Prokaryotes, which lack specialized energy-producing organelles (mitochondria), are energy-limited and constrained to an information minimum. Acquisition of mitochondria is viewed as a critical evolutionary step that, by allowing eukaryotes to achieve a sufficiently high energy state, permitted a phase transition to an information maximum. This state, in contrast to the prokaryote minima, allowed evolution of complex, multicellular organisms. A special case is a malignant cell, which is modeled as a phase transition from a maximum to minimum information state. The minimum leads to a predicted power-law governing the in situ growth that is confirmed by studies measuring growth of small breast cancers. We find living systems achieve a stable entropic state by maintaining an extreme level of information. The evolutionary divergence of prokaryotes and eukaryotes resulted from acquisition of specialized energy organelles that allowed transition from information minima to maxima, respectively. Carcinogenesis represents a reverse transition: of an information maximum to minimum. The progressive information loss is evident in accumulating mutations, disordered morphology, and functional decline characteristics of human cancers. The findings suggest energy restriction is a critical first step that triggers the genetic mutations that drive somatic evolution of the malignant phenotype.

Evaluating the Transport of Bacillus subtilis Spores as a Potential Surrogate for Cryptosporidium parvum Oocysts.

PubMed

Bradford, Scott A; Kim, Hyunjung; Headd, Brendan; Torkzaban, Saeed

2016-02-02

The U.S. Environmental Protection Agency has recommended the use of aerobic spores as an indicator for Cryptosporidium oocysts when determining groundwater under the direct influence of surface water. Surface properties, interaction energies, transport, retention, and release behavior of B. subtilis spores were measured over a range of physicochemical conditions, and compared with reported information for C. parvum oocysts. Interaction energy calculations predicted a much larger energy barrier and a shallower secondary minimum for spores than oocysts when the solution ionic strength (IS) equaled 0.1, 1, and 10 mM, and no energy barrier when the IS = 100 mM. Spores and oocysts exhibited similar trends of increasing retention with IS and decreasing Darcy water velocity (qw), and the predicted setback distance to achieve a six log removal was always larger for spores than oocysts. However, low levels of observed spore and oocyst release significantly influenced the predicted setback distance, especially when the fraction of reversibly retained microbes (Frev) was high. An estimate for Frev was obtained from large release pulses of spore and oocyst when the IS was reduced to deionized water. The value of Frev always increased with qw, whereas an opposition trend for Frev with IS was observed for spores (decreasing) and oocysts (increasing).

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

PubMed

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

2015-04-15

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

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.

Need for Tolerances and Tolerance Exemptions for Minimum Risk Pesticides

EPA Pesticide Factsheets

The ingredients used in minimum risk products used on food, food crops, food contact surfaces, or animal feed commodities generally have a tolerance or tolerance exemption. Learn about tolerances and tolerance exemptions for minimum risk ingredients.

HEART Aerothermodynamic Analysis

NASA Technical Reports Server (NTRS)

Mazaheri, Alireza

2012-01-01

This paper presents an assessment of the aerothermodynamic environment around an 8.3 meter High Energy Atmospheric Reentry Test (HEART) vehicle. This study generated twelve nose shape configurations and compared their responses at the peak heating trajectory point against the baseline nose shape. The heat flux sensitivity to the angle of attack variations are also discussed. The possibility of a two-piece Thermal Protection System (TPS) design at the nose is also considered, as are the surface catalytic affects of the aeroheating environment of such configuration. Based on these analyses, an optimum nose shape is proposed to minimize the surface heating. A recommendation is also made for a two-piece TPS design, for which the surface catalytic uncertainty associated with the jump in heating at the nose-IAD juncture is reduced by a minimum of 93%. In this paper, the aeroshell is assumed to be rigid and the inflatable fluid interaction effect is left for future investigations.

Nucleation and Early Stages of Layer-by-Layer Growth of Metal Organic Frameworks on Surfaces

PubMed Central

2015-01-01

High resolution atomic force microscopy (AFM) is used to resolve the evolution of crystallites of a metal organic framework (HKUST-1) grown on Au(111) using a liquid-phase layer-by-layer methodology. The nucleation and faceting of individual crystallites is followed by repeatedly imaging the same submicron region after each cycle of growth and we find that the growing surface is terminated by {111} facets leading to the formation of pyramidal nanostructures for [100] oriented crystallites, and triangular [111] islands with typical lateral dimensions of tens of nanometres. AFM images reveal that crystallites can grow by 5–10 layers in each cycle. The growth rate depends on crystallographic orientation and the morphology of the gold substrate, and we demonstrate that under these conditions the growth is nanocrystalline with a morphology determined by the minimum energy surface. PMID:26709359

Multidimensional free energy surface of unfolding of HP-36: Microscopic origin of ruggedness

NASA Astrophysics Data System (ADS)

Ghosh, Rikhia; Roy, Susmita; Bagchi, Biman

2014-10-01

The protein folding funnel paradigm suggests that folding and unfolding proceed as directed diffusion in a multidimensional free energy surface where a multitude of pathways can be traversed during the protein's sojourn from initial to final state. However, finding even a single pathway, with the detail chronicling of intermediates, is an arduous task. In this work we explore the free energy surface of unfolding pathway through umbrella sampling, for a small globular α-helical protein chicken-villin headpiece (HP-36) when the melting of secondary structures is induced by adding DMSO in aqueous solution. We find that the unfolding proceeds through the initial separation or melting of aggregated hydrophobic core that comprises of three phenylalanine residues (Phe7, Phe11, and Phe18). This separation is accompanied by simultaneous melting of the second helix. Unfolding is found to be a multistage process involving crossing of three consecutive minima and two barriers at the initial stage. At a molecular level, Phe18 is observed to reorient itself towards other hydrophobic grooves to stabilize the intermediate states. We identify the configuration of the intermediates and correlate the intermediates with those obtained in our previous works. We also give an estimate of the barriers for different transition states and observe the softening of the barriers with increasing DMSO concentration. We show that higher concentration of DMSO tunes the unfolding pathway by destabilizing the third minimum and stabilizing the second one, indicating the development of a solvent modified, less rugged pathway. The prime outcome of this work is the demonstration that mixed solvents can profoundly transform the nature of the energy landscape and induce unfolding via a modified route. A successful application of Kramer's rate equation correlating the free energy simulation results shows faster rate of unfolding with increasing DMSO concentration. This work perhaps presents the first systematic theoretical study of the effect of a chemical denaturant on the microscopic free energy surface and rates of unfolding of HP-36.

Isometric deformations of unstretchable material surfaces, a spatial variational treatment

NASA Astrophysics Data System (ADS)

Chen, Yi-Chao; Fosdick, Roger; Fried, Eliot

2018-07-01

The stored energy of an unstretchable material surface is assumed to depend only upon the curvature tensor. By control of its edge(s), the surface is deformed isometrically from its planar undistorted reference configuration into an equilibrium shape. That shape is to be determined from a suitably constrained variational problem as a state of relative minimal potential energy. We pose the variational problem as one of relative minimum potential energy in a spatial form, wherein the deformation of a flat, undistorted region D in E2 to its distorted form S in E3 is assumed specified. We then apply the principle that the first variation of the potential energy, expressed as a functional over S ∪ ∂S , must vanish for all admissible variations that correspond to isometric deformations from the distorted configuration S and that also contain the essence of flatness that characterizes the reference configuration D , but is not covered by the single statement that the variation of S correspond to an isometric deformation. We emphasize the commonly overlooked condition that the spatial expression of the variational problem requires an additional variational constraint of zero Gaussian curvature to ensure that variations from S that are isometric deformations also contain the notion of flatness. In this context, it is particularly revealing to observe that the two constraints produce distinct, but essential and complementary, conditions on the first variation of S. The resulting first variation integral condition, together with the constraints, may be applied, for example, to the case of a flat, undistorted, rectangular strip D that is deformed isometrically into a closed ring S by connecting its short edges and specifying that its long edges are free of loading and, therefore, subject to zero traction and couple traction. The elementary example of a closed ring without twist as a state of relative minimum potential energy is discussed in detail, and the bending of the strip by opposing specific bending moments on its short edges is treated as a particular case. Finally, the constrained variational problem, with the introduction of appropriate constraint reactions as Lagrangian multipliers to account for the requirements that the deformation from D to S is isometric and that D is flat, is formulated in the spatial form, and the associated Euler-Lagrange equations are derived. We then solve the Euler-Lagrange equations for two representative problems in which a planar undistorted rectangular material strip is isometrically deformed by applied edge tractions and couple tractions (i.e., specific edge moments) into (i) a bent and twisted circular cylindrical helical state, and (ii) a state conformal with the surface of a right circular conical form.

Identification of the protein folding transition state from molecular dynamics trajectories

NASA Astrophysics Data System (ADS)

Muff, S.; Caflisch, A.

2009-03-01

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

How to dip nectar: optimal time apportionment in natural viscous fluid transport

NASA Astrophysics Data System (ADS)

Wu, Jianing; Shi, Guanya; Zhao, Yiwei; Yan, Shaoze

2018-06-01

The mouthparts of some animals are highly evolved fluid transporters. Most honeybees dip viscous nectar in a cyclic fashion by using protrusible tongues with active hairs that can erect rhythmically. The glossal hairs flatten when the tongue extends into the nectar, and then erect outwards like an umbrella to catch nectar while retracting. This paper examines the potential capability of honeybees in allocating the duration of the tongue protraction and retraction phases for the sake of energy saving. A physical model is established to analyze energy consumption induced by viscous drag, considering tongue kinematics and variation of the surface profile in different phases of tongue movements. The results indicate that the theoretically optimal time apportionment ratio at which the energy consumption is the minimum, is directly related to the square root of the tongue’s diameter ratio between the protraction and retraction phase. Through dipping observations, we validate that the duration for the protraction and retraction phases show high accordance with the theoretical prediction. These findings not only broaden the insights into honeybee’s foraging strategy but inspire the design of high-performance microfluidic pumps with dynamic surfaces to transport viscous fluid.

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.

Isomers and energy landscapes of micro-hydrated sulfite and chlorate clusters

NASA Astrophysics Data System (ADS)

Hey, John C.; Doyle, Emily J.; Chen, Yuting; Johnston, Roy L.

2018-03-01

We present putative global minima for the micro-hydrated sulfite SO32-(H2O)N and chlorate ClO32(H2O)N systems in the range 3≤N≤15 found using basin-hopping global structure optimization with an empirical potential. We present a structural analysis of the hydration of a large number of minimized structures for hydrated sulfite and chlorate clusters in the range 3≤N≤50. We show that sulfite is a significantly stronger net acceptor of hydrogen bonding within water clusters than chlorate, completely suppressing the appearance of hydroxyl groups pointing out from the cluster surface (dangling OH bonds), in low-energy clusters. We also present a qualitative analysis of a highly explored energy landscape in the region of the global minimum of the eight water hydrated sulfite and chlorate systems. This article is part of the theme issue `Modern theoretical chemistry'.

Size-guided multi-seed heuristic method for geometry optimization of clusters: Application to benzene clusters.

PubMed

Takeuchi, Hiroshi

2018-05-08

Since searching for the global minimum on the potential energy surface of a cluster is very difficult, many geometry optimization methods have been proposed, in which initial geometries are randomly generated and subsequently improved with different algorithms. In this study, a size-guided multi-seed heuristic method is developed and applied to benzene clusters. It produces initial configurations of the cluster with n molecules from the lowest-energy configurations of the cluster with n - 1 molecules (seeds). The initial geometries are further optimized with the geometrical perturbations previously used for molecular clusters. These steps are repeated until the size n satisfies a predefined one. The method locates putative global minima of benzene clusters with up to 65 molecules. The performance of the method is discussed using the computational cost, rates to locate the global minima, and energies of initial geometries. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Isomers and energy landscapes of micro-hydrated sulfite and chlorate clusters.

PubMed

Hey, John C; Doyle, Emily J; Chen, Yuting; Johnston, Roy L

2018-03-13

We present putative global minima for the micro-hydrated sulfite SO 3 2- (H 2 O) N and chlorate ClO 3 - (H 2 O) N systems in the range 3≤ N ≤15 found using basin-hopping global structure optimization with an empirical potential. We present a structural analysis of the hydration of a large number of minimized structures for hydrated sulfite and chlorate clusters in the range 3≤ N ≤50. We show that sulfite is a significantly stronger net acceptor of hydrogen bonding within water clusters than chlorate, completely suppressing the appearance of hydroxyl groups pointing out from the cluster surface (dangling OH bonds), in low-energy clusters. We also present a qualitative analysis of a highly explored energy landscape in the region of the global minimum of the eight water hydrated sulfite and chlorate systems.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Authors.

Vibronic coupling and selectivity of vibrational excitation in the negative ion resonances of ozone

NASA Astrophysics Data System (ADS)

Allan, Michael; Popovic̀, Duška B.

1997-04-01

A recent experimental paper reported two shape resonances in electron impact on ozone, A 1 and B 2, both causing vibrational excitation with a distinct pattern of selectivity. The present Letter attempts to rationalize this selectivity using approximate potential curves, calculated for the A 1 and B 2 resonances by adding the SCF energy of neutral ozone to electron attachment energies calculated from ab initio virtual orbital energies using the Koopmans' theorem and an empirical scaling relation. The slopes of the curves explain the efficient excitation of the symmetric stretch by both resonances and the lack of the bending excitation by the B 2 resonance. The A 1 and B 2 resonances are strongly coupled by the b 2 antisymmetric stretch vibration, causing a double minimum on the lower surface. Nonadiabatic effects caused by the strong vibronic coupling explain the observed excitation of the antisymmetric stretch vibration.

Design of control laws for flutter suppression based on the aerodynamic energy concept and comparisons with other design methods

NASA Technical Reports Server (NTRS)

Nissim, Eli

1990-01-01

The aerodynamic energy method is used to synthesize control laws for NASA's drone for aerodynamic and structural testing-aerodynamic research wing 1 (DAST-ARW1) mathematical model. The performance of these control laws in terms of closed-loop flutter dynamic pressure, control surface activity, and robustness is compared with other control laws that relate to the same model. A control law synthesis technique that makes use of the return difference singular values is developed. It is based on the aerodynamic energy approach and is shown to yield results that are superior to those results given in the literature and are based on optimal control theory. Nyquist plots are presented, together with a short discussion regarding the relative merits of the minimum singular value as a measure of robustness as compared with the more traditional measure involving phase and gain margins.

Design of control laws for flutter suppression based on the aerodynamic energy concept and comparisons with other design methods

NASA Technical Reports Server (NTRS)

Nissim, E.

1989-01-01

The aerodynamic energy method is used in this paper to synthesize control laws for NASA's Drone for Aerodynamic and Structural Testing-Aerodynamic Research Wing 1 (DAST-ARW1) mathematical model. The performance of these control laws in terms of closed-loop flutter dynamic pressure, control surface activity, and robustness is compared against other control laws that appear in the literature and relate to the same model. A control law synthesis technique that makes use of the return difference singular values is developed in this paper. it is based on the aerodynamic energy approach and is shown to yield results superior to those given in the literature and based on optimal control theory. Nyquist plots are presented together with a short discussion regarding the relative merits of the minimum singular value as a measure of robustness, compared with the more traditional measure of robustness involving phase and gain margins.

Stellar fibril magnetic systems. I - Reduced energy state

NASA Technical Reports Server (NTRS)

Parker, E. N.

1984-01-01

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

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.

Minimum surface-effect microgripper design for force-reflective telemanipulation of a microscopic environment

NASA Technical Reports Server (NTRS)

Goldfarb, Michael; Celanovic, Nikola

1996-01-01

This paper describes the fundamental physical motivations for a minimum surface effect design, and presents a microgripper that incorporates a piezoelectric ceramic actuator and a flexure-based structure and transmission. The microgripper serves effectively as a one degree-of-freedom prototype of a minimum surface effect micromanipulator design. Data is presented that characterizes the microgripper performance under both pure position and pure force control, followed by a discussion of the attributes and limitations of flexure-based design. The microgripper is interfaced with a force reflective macrogripper, and the pair is controlled with a hybrid position/force scheme. Data is presented that illustrates the effective operation of the telerobotic pair.

Lighting Condition Analysis for Mars' Moon Phobos

NASA Technical Reports Server (NTRS)

Li, Zu Qun; de Carufel, Guy; Crues, Edwin Z.; Bielski, Paul

2016-01-01

This study used high fidelity computer simulation to investigate the lighting conditions, specifically the solar radiation flux over the surface, on Phobos. Ephemeris data from the Jet Propulsion Laboratory (JPL) DE405 model was used to model the state of the Sun, Earth, Moon, and Mars. An occultation model was developed to simulate Phobos' self-shadowing and its solar eclipses by Mars. The propagated Phobos state was compared with data from JPL's Horizon system to ensure the accuracy of the result. Results for Phobos lighting conditions over one Martian year are presented, which include the duration of solar eclipses, average solar radiation intensity, surface exposure time, available energy per unit area for sun tracking arrays, and available energy per unit area for fixed arrays (constrained by incident angle). The results show that: Phobos' solar eclipse time varies throughout the Martian year, with longer eclipse durations during the Martian spring and fall seasons and no eclipses during the Martian summer and winter seasons; solar radiation intensity is close to minimum at the summer solstice and close to maximum at the winter solstice; exposure time per orbit is relatively constant over the surface during the spring and fall but varies with latitude during the summer and winter; and Sun tracking solar arrays generate more energy than a fixed solar array. A usage example of the result is also present in this paper to demonstrate the utility.

Molecular models of alginic acid: Interactions with calcium ions and calcite surfaces

NASA Astrophysics Data System (ADS)

Perry, Thomas D.; Cygan, Randall T.; Mitchell, Ralph

2006-07-01

Cation binding by polysaccharides is observed in many environments and is important for predictive environmental modeling, and numerous industrial and food technology applications. The complexities of these cation-organic interactions are well suited for predictive molecular modeling and the analysis of conformation and configuration of polysaccharides and their influence on cation binding. In this study, alginic acid was chosen as a model polymer system and representative disaccharide and polysaccharide subunits were developed. Molecular dynamics simulation of the torsion angles of the ether linkage between various monomeric subunits identified local and global energy minima for selected disaccharides. The simulations indicate stable disaccharide configurations and a common global energy minimum for all disaccharide models at Φ = 274 ± 7°, Ψ = 227 ± 5°, where Φ and Ψ are the torsion angles about the ether linkage. The ability of disaccharide subunits to bind calcium ions and to associate with the (101¯4) surface of calcite was also investigated. Molecular models of disaccharide interactions with calcite provide binding energy differences for conformations that are related to the proximity and residence densities of the electron-donating moieties with calcium ions on the calcite surface, which are controlled, in part, by the torsion of the ether linkage between monosaccharide units. Dynamically optimized configurations for polymer alginate models with calcium ions were also derived.

Expedite random structure searching using objects from Wyckoff positions

NASA Astrophysics Data System (ADS)

Wang, Shu-Wei; Hsing, Cheng-Rong; Wei, Ching-Ming

2018-02-01

Random structure searching has been proved to be a powerful approach to search and find the global minimum and the metastable structures. A true random sampling is in principle needed yet it would be highly time-consuming and/or practically impossible to find the global minimum for the complicated systems in their high-dimensional configuration space. Thus the implementations of reasonable constraints, such as adopting system symmetries to reduce the independent dimension in structural space and/or imposing chemical information to reach and relax into low-energy regions, are the most essential issues in the approach. In this paper, we propose the concept of "object" which is either an atom or composed of a set of atoms (such as molecules or carbonates) carrying a symmetry defined by one of the Wyckoff positions of space group and through this process it allows the searching of global minimum for a complicated system to be confined in a greatly reduced structural space and becomes accessible in practice. We examined several representative materials, including Cd3As2 crystal, solid methanol, high-pressure carbonates (FeCO3), and Si(111)-7 × 7 reconstructed surface, to demonstrate the power and the advantages of using "object" concept in random structure searching.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Structural and electronic properties of low-index stoichiometric Cu2ZnSnS4 surfaces

NASA Astrophysics Data System (ADS)

Jia, Zhan-Ju; Wang, Yu-An; Zhao, Zong-Yan; Liu, Qing-Ju

2018-05-01

Over the past few years, quaternary Cu2ZnSnS4 (CZTS) has attracted a great deal of attention as the most promising photovoltaic absorber layer, due to its abundance and non-toxic properties. However, the significant surface structures and properties for photo-catalytic absorption layers have not yet been studied in detail for CZTS. Hence, the surface structure and electronic properties of low-index stoichiometric CZTS surfaces are calculated based on density functional theory. The relaxation is much large for the (001), (100), (101) and (112) surfaces. Moreover, more surface states appear at the bottom of conduction band and the top of valence band. The conduction band is mainly composed of S-3p and Sn-5p orbits. The valence band top is mainly composed of S-3p and Cu-3d orbits. The band gap values of five surfaces do not vary greatly. The dangling bond density for the (112) surfaces is minimal, resulting in minimum surface energy. Finally, the equilibrium morphology of CZTS is constructed by the Wulff rule. It is found that the {101} surface is the dominant surface (72.6%). These results will help us to better understand the surface properties of absorption layer that is related to CZTS surface and provide theoretical support for future experimental studies.

A self-assembled microbonded germanium/silicon heterojunction photodiode for 25 Gb/s high-speed optical interconnects

PubMed Central

Tseng, Chih-Kuo; Chen, Wei-Ting; Chen, Ku-Hung; Liu, Han-Din; Kang, Yimin; Na, Neil; Lee, Ming-Chang M.

2013-01-01

A novel technique using surface tension to locally bond germanium (Ge) on silicon (Si) is presented for fabricating high performance Ge/Si photodiodes. Surface tension is a cohesive force among liquid molecules that tends to bring contiguous objects in contact to maintain a minimum surface energy. We take advantage of this phenomenon to fabricate a heterojunction optoelectronic device where the lattice constants of joined semiconductors are different. A high-speed Ge/Si heterojunction waveguide photodiode is presented by microbonding a beam-shaped Ge, first grown by rapid-melt-growth (RMG) method, on top of a Si waveguide via surface tension. Excellent device performances such as an operating bandwidth of 17 GHz and a responsivity of 0.66 and 0.70 A/W at the reverse bias of −4 and −6 V, respectively, are demonstrated. This technique can be simply implemented via modern complementary metal-oxide-semiconductor (CMOS) fabrication technologies for integrating Ge on Si devices. PMID:24232956

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

PubMed

Iwamatsu, Masao

2016-09-20

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

14 CFR 77.19 - Civil airport imaginary surfaces.

Code of Federal Regulations, 2012 CFR

2012-01-01

..., having visibility minimums greater that three-fourths of a statute mile; (v) 4,000 feet for that end of a... visibility minimums as low as three-fourths statute mile; and (vi) 16,000 feet for precision instrument... existing or planned for that runway end. (a) Horizontal surface. A horizontal plane 150 feet above the...

14 CFR 77.19 - Civil airport imaginary surfaces.

Code of Federal Regulations, 2013 CFR

2013-01-01

..., having visibility minimums greater that three-fourths of a statute mile; (v) 4,000 feet for that end of a... visibility minimums as low as three-fourths statute mile; and (vi) 16,000 feet for precision instrument... existing or planned for that runway end. (a) Horizontal surface. A horizontal plane 150 feet above the...

14 CFR 77.19 - Civil airport imaginary surfaces.

Code of Federal Regulations, 2014 CFR

2014-01-01

..., having visibility minimums greater that three-fourths of a statute mile; (v) 4,000 feet for that end of a... visibility minimums as low as three-fourths statute mile; and (vi) 16,000 feet for precision instrument... existing or planned for that runway end. (a) Horizontal surface. A horizontal plane 150 feet above the...

Temporal and Spatial Variations of Energy Balance Closure across FLUXNET Research Sites

NASA Astrophysics Data System (ADS)

Chui, T. F. M.; CUI, W.

2017-12-01

The surface energy balance at most measurement sites is not closed and the reason behind the discrepancy between available energy and output energy is always under debate. Based on the FLUXNET database and MODIS product, this study analyzed the energy balance closure (EBC) of around 100 sites covering nine vegetation types in different latitudes and explored the possible relationships between EBC and environmental variables. The results showed that EBC is closely related with precipitation, friction velocity, vapor pressure deficit (VPD) and enhanced vegetation index (EVI). The EBC, computed at 30-min intervals, of different land covers increased with the friction velocity and was highest when the air temperature was between 10 and 20 and the VPD was less than 5 hPa. There was no obvious difference in the seasonal variation of EBC among different land covers. However, for most land covers in the boreal region, the worst EBC usually occurred in November, December and January when EVI was minimum, and the best closure occurred in June and July when EVI was maximum. Moreover, the EBC in the lower latitude was better than that in higher latitude, which could be related with the large uncertainty in ground heat flux measurement due to soil freezing and thawing in the high latitude. This study evaluated the temporal and spatial variations of EBC and investigated the physical explanation behind the energy imbalance based on vegetation growth and climates in different latitudes. It shed some insights regarding the energy imbalance issue and the energy flux between the atmosphere and land surface.

Local climate change induced by groundwater overexploitation in a high Andean arid watershed, Laguna Lagunillas basin, northern Chile

NASA Astrophysics Data System (ADS)

Scheihing, Konstantin; Tröger, Uwe

2018-05-01

The Laguna Lagunillas basin in the arid Andes of northern Chile exhibits a shallow aquifer and is exposed to extreme air temperature variations from 20 to -25 °C. Between 1991 and 2012, groundwater levels in the Pampa Lagunillas aquifer fell from near-surface to 15 m below ground level (bgl) due to severe overexploitation. In the same period, local mean monthly minimum temperatures started a declining trend, dropping by 3-8 °C relative to a nearby reference station. Meanwhile, mean monthly maximum summer temperatures shifted abruptly upwards by 2.7 °C on average in around 1996. The observed air temperature downturns and upturns are in accordance with detected anomalies in land-surface temperature imagery. Two major factors may be causing the local climate change. One is related to a water-table decline below the evaporative energy potential extinction depth of 2 m bgl, which causes an up-heating of the bare soil surface and, in turn, influences the lower atmosphere. At the same time, the removal of near-surface groundwater reduces the thermal conductivity of the upper sedimentary layer, which consequently diminishes the heat exchange between the aquifer (constant heat source of 10 °C) and the lower atmosphere during nights, leading to a severe dropping of minimum air temperatures. The observed critical water-level drawdown was 2-3 m bgl. Future and existing water-production projects in arid high Andean basins with shallow groundwater should avoid a decline of near-surface groundwater below 2 m bgl and take groundwater-climate interactions into account when identifying and monitoring potential environmental impacts.

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

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

Witman, Matthew; Ling, Sanliang; Boyd, Peter

Scientific interest in two-dimensional (2D) materials, ranging from graphene and other single layer materials to atomically thin crystals, is quickly increasing for a large variety of technological applications. While in silico design approaches have made a large impact in the study of 3D crystals, algorithms designed to discover atomically thin 2D materials from their parent 3D materials are by comparison more sparse. Here, we hypothesize that determining how to cut a 3D material in half (i.e., which Miller surface is formed) by severing a minimal number of bonds or a minimal amount of total bond energy per unit area canmore » yield insight into preferred crystal faces. We answer this question by implementing a graph theory technique to mathematically formalize the enumeration of minimum cut surfaces of crystals. While the algorithm is generally applicable to different classes of materials, we focus on zeolitic materials due to their diverse structural topology and because 2D zeolites have promising catalytic and separation performance compared to their 3D counterparts. We report here a simple descriptor based only on structural information that predicts whether a zeolite is likely to be synthesizable in the 2D form and correctly identifies the expressed surface in known layered 2D zeolites. The discovery of this descriptor allows us to highlight other zeolites that may also be synthesized in the 2D form that have not been experimentally realized yet. Finally, our method is general since the mathematical formalism can be applied to find the minimum cut surfaces of other crystallographic materials such as metal-organic frameworks, covalent-organic frameworks, zeolitic-imidazolate frameworks, metal oxides, etc.« less

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites.

PubMed

Witman, Matthew; Ling, Sanliang; Boyd, Peter; Barthel, Senja; Haranczyk, Maciej; Slater, Ben; Smit, Berend

2018-02-28

Scientific interest in two-dimensional (2D) materials, ranging from graphene and other single layer materials to atomically thin crystals, is quickly increasing for a large variety of technological applications. While in silico design approaches have made a large impact in the study of 3D crystals, algorithms designed to discover atomically thin 2D materials from their parent 3D materials are by comparison more sparse. We hypothesize that determining how to cut a 3D material in half (i.e., which Miller surface is formed) by severing a minimal number of bonds or a minimal amount of total bond energy per unit area can yield insight into preferred crystal faces. We answer this question by implementing a graph theory technique to mathematically formalize the enumeration of minimum cut surfaces of crystals. While the algorithm is generally applicable to different classes of materials, we focus on zeolitic materials due to their diverse structural topology and because 2D zeolites have promising catalytic and separation performance compared to their 3D counterparts. We report here a simple descriptor based only on structural information that predicts whether a zeolite is likely to be synthesizable in the 2D form and correctly identifies the expressed surface in known layered 2D zeolites. The discovery of this descriptor allows us to highlight other zeolites that may also be synthesized in the 2D form that have not been experimentally realized yet. Finally, our method is general since the mathematical formalism can be applied to find the minimum cut surfaces of other crystallographic materials such as metal-organic frameworks, covalent-organic frameworks, zeolitic-imidazolate frameworks, metal oxides, etc.

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

PubMed Central

2018-01-01

Scientific interest in two-dimensional (2D) materials, ranging from graphene and other single layer materials to atomically thin crystals, is quickly increasing for a large variety of technological applications. While in silico design approaches have made a large impact in the study of 3D crystals, algorithms designed to discover atomically thin 2D materials from their parent 3D materials are by comparison more sparse. We hypothesize that determining how to cut a 3D material in half (i.e., which Miller surface is formed) by severing a minimal number of bonds or a minimal amount of total bond energy per unit area can yield insight into preferred crystal faces. We answer this question by implementing a graph theory technique to mathematically formalize the enumeration of minimum cut surfaces of crystals. While the algorithm is generally applicable to different classes of materials, we focus on zeolitic materials due to their diverse structural topology and because 2D zeolites have promising catalytic and separation performance compared to their 3D counterparts. We report here a simple descriptor based only on structural information that predicts whether a zeolite is likely to be synthesizable in the 2D form and correctly identifies the expressed surface in known layered 2D zeolites. The discovery of this descriptor allows us to highlight other zeolites that may also be synthesized in the 2D form that have not been experimentally realized yet. Finally, our method is general since the mathematical formalism can be applied to find the minimum cut surfaces of other crystallographic materials such as metal–organic frameworks, covalent-organic frameworks, zeolitic-imidazolate frameworks, metal oxides, etc. PMID:29532024

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

DOE PAGES

Witman, Matthew; Ling, Sanliang; Boyd, Peter; ...

2018-02-06

Scientific interest in two-dimensional (2D) materials, ranging from graphene and other single layer materials to atomically thin crystals, is quickly increasing for a large variety of technological applications. While in silico design approaches have made a large impact in the study of 3D crystals, algorithms designed to discover atomically thin 2D materials from their parent 3D materials are by comparison more sparse. Here, we hypothesize that determining how to cut a 3D material in half (i.e., which Miller surface is formed) by severing a minimal number of bonds or a minimal amount of total bond energy per unit area canmore » yield insight into preferred crystal faces. We answer this question by implementing a graph theory technique to mathematically formalize the enumeration of minimum cut surfaces of crystals. While the algorithm is generally applicable to different classes of materials, we focus on zeolitic materials due to their diverse structural topology and because 2D zeolites have promising catalytic and separation performance compared to their 3D counterparts. We report here a simple descriptor based only on structural information that predicts whether a zeolite is likely to be synthesizable in the 2D form and correctly identifies the expressed surface in known layered 2D zeolites. The discovery of this descriptor allows us to highlight other zeolites that may also be synthesized in the 2D form that have not been experimentally realized yet. Finally, our method is general since the mathematical formalism can be applied to find the minimum cut surfaces of other crystallographic materials such as metal-organic frameworks, covalent-organic frameworks, zeolitic-imidazolate frameworks, metal oxides, etc.« less

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

NASA Technical Reports Server (NTRS)

Ko, William L.

1995-01-01

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

Impact of Land Surface Initialization Approach on Subseasonal Forecast Skill: a Regional Analysis in the Southern Hemisphere

NASA Technical Reports Server (NTRS)

Hirsch, Annette L.; Kala, Jatin; Pitman, Andy J.; Carouge, Claire; Evans, Jason P.; Haverd, Vanessa; Mocko, David

2014-01-01

The authors use a sophisticated coupled land-atmosphere modeling system for a Southern Hemisphere subdomain centered over southeastern Australia to evaluate differences in simulation skill from two different land surface initialization approaches. The first approach uses equilibrated land surface states obtained from offline simulations of the land surface model, and the second uses land surface states obtained from reanalyses. The authors find that land surface initialization using prior offline simulations contribute to relative gains in subseasonal forecast skill. In particular, relative gains in forecast skill for temperature of 10%-20% within the first 30 days of the forecast can be attributed to the land surface initialization method using offline states. For precipitation there is no distinct preference for the land surface initialization method, with limited gains in forecast skill irrespective of the lead time. The authors evaluated the asymmetry between maximum and minimum temperatures and found that maximum temperatures had the largest gains in relative forecast skill, exceeding 20% in some regions. These results were statistically significant at the 98% confidence level at up to 60 days into the forecast period. For minimum temperature, using reanalyses to initialize the land surface contributed to relative gains in forecast skill, reaching 40% in parts of the domain that were statistically significant at the 98% confidence level. The contrasting impact of the land surface initialization method between maximum and minimum temperature was associated with different soil moisture coupling mechanisms. Therefore, land surface initialization from prior offline simulations does improve predictability for temperature, particularly maximum temperature, but with less obvious improvements for precipitation and minimum temperature over southeastern Australia.

Definition of hydraulic stability of KVGM-100 hot-water boiler and minimum water flow rate

NASA Astrophysics Data System (ADS)

Belov, A. A.; Ozerov, A. N.; Usikov, N. V.; Shkondin, I. A.

2016-08-01

In domestic power engineering, the methods of quantitative and qualitative-quantitative adjusting the load of the heat supply systems are widely distributed; furthermore, during the greater part of the heating period, the actual discharge of network water is less than estimated values when changing to quantitative adjustment. Hence, the hydraulic circuits of hot-water boilers should ensure the water velocities, minimizing the scale formation and excluding the formation of stagnant zones. The results of the calculations of hot-water KVGM-100 boiler and minimum water flow rate for the basic and peak modes at the fulfillment of condition of the lack of surface boil are presented in the article. The minimal flow rates of water at its underheating to the saturation state and the thermal flows in the furnace chamber were defined. The boiler hydraulic calculation was performed using the "Hydraulic" program, and the analysis of permissible and actual velocities of the water movement in the pipes of the heating surfaces was carried out. Based on the thermal calculations of furnace chamber and thermal- hydraulic calculations of heating surfaces, the following conclusions were drawn: the minimum velocity of water movement (by condition of boiling surface) at lifting movement of environment increases from 0.64 to 0.79 m/s; it increases from 1.14 to 1.38 m/s at down movement of environmental; the minimum water flow rate by the boiler in the basic mode (by condition of the surface boiling) increased from 887 t/h at the load of 20% up to 1074 t/h at the load of 100%. The minimum flow rate is 1074 t/h at nominal load and is achieved at the pressure at the boiler outlet equal to 1.1 MPa; the minimum water flow rate by the boiler in the peak mode by condition of surface boiling increases from 1669 t/h at the load of 20% up to 2021 t/h at the load of 100%.

Multiscale geometric modeling of macromolecules I: Cartesian representation

NASA Astrophysics Data System (ADS)

Xia, Kelin; Feng, Xin; Chen, Zhan; Tong, Yiying; Wei, Guo-Wei

2014-01-01

This paper focuses on the geometric modeling and computational algorithm development of biomolecular structures from two data sources: Protein Data Bank (PDB) and Electron Microscopy Data Bank (EMDB) in the Eulerian (or Cartesian) representation. Molecular surface (MS) contains non-smooth geometric singularities, such as cusps, tips and self-intersecting facets, which often lead to computational instabilities in molecular simulations, and violate the physical principle of surface free energy minimization. Variational multiscale surface definitions are proposed based on geometric flows and solvation analysis of biomolecular systems. Our approach leads to geometric and potential driven Laplace-Beltrami flows for biomolecular surface evolution and formation. The resulting surfaces are free of geometric singularities and minimize the total free energy of the biomolecular system. High order partial differential equation (PDE)-based nonlinear filters are employed for EMDB data processing. We show the efficacy of this approach in feature-preserving noise reduction. After the construction of protein multiresolution surfaces, we explore the analysis and characterization of surface morphology by using a variety of curvature definitions. Apart from the classical Gaussian curvature and mean curvature, maximum curvature, minimum curvature, shape index, and curvedness are also applied to macromolecular surface analysis for the first time. Our curvature analysis is uniquely coupled to the analysis of electrostatic surface potential, which is a by-product of our variational multiscale solvation models. As an expository investigation, we particularly emphasize the numerical algorithms and computational protocols for practical applications of the above multiscale geometric models. Such information may otherwise be scattered over the vast literature on this topic. Based on the curvature and electrostatic analysis from our multiresolution surfaces, we introduce a new concept, the polarized curvature, for the prediction of protein binding sites.

Thermoresponsive wettability of photonic crystals fabricated by core-shell poly(styrene-acrylamide) nano/microspheres.

PubMed

Zhang, Yuqi; Gao, Loujun; Heng, Liping; Wei, Qingbo; Yang, Hua; Wang, Qiao

2013-03-01

The photonic crystals (PCs) films with tunable wettability were fabricated from self-assembly of an amphiphilic latex nano/microspheres poly(styrene-acrylamide) at different temperatures. The results demonstrate that the surface wettability of the PCs film can be tuned from high hydrophilic (CA, 17 degrees) to high hydrophobic (CA, 127.8 degrees) by controlling the assembly temperature from 30 degrees C to 90 degrees C, while the position of the photonic stopbands of the PCs films unchanged virtually. The obvious wettability transition is due to the change of the surface chemical component of the latex spheres, which mainly derives from the phase separation of polymer segments driven toward minimum interfacial energy. The facile method could open new application fields of PCs in diverse environments.

Impacts of SST Patterns on Rapid Intensification of Typhoon Megi (2010)

NASA Astrophysics Data System (ADS)

Kanada, Sachie; Tsujino, Satoki; Aiki, Hidenori; Yoshioka, Mayumi K.; Miyazawa, Yasumasa; Tsuboki, Kazuhisa; Takayabu, Izuru

2017-12-01

Typhoon Megi (2010), a very intense tropical cyclone with a minimum central pressure of 885 hPa, was characterized by especially rapid intensification. We investigated this intensification process by a simulation experiment using a high-resolution (0.02° × 0.02°) three-dimensional atmosphere-ocean coupled regional model. We also performed a sensitivity experiment with a time-fixed sea surface temperature (SST). The coupled model successfully simulated the minimum central pressure of Typhoon Megi, whereas the fixed SST experiment simulated an excessively low minimum central pressure of 839 hPa. The simulation results also showed a close relationship between the radial SST profiles and the rapid intensification process. Because the warm sea increased near-surface water vapor and hence the convective available potential energy, the high SST in the eye region facilitated tall and intense updrafts inside the radius of maximum wind speed and led to the start of rapid intensification. In contrast, high SST outside this radius induced local secondary updrafts that inhibited rapid intensification even if the mean SST in the core region exceeded 29.0°C. These secondary updrafts moved inward and eventually merged with the primary eyewall updrafts. Then the storm intensified rapidly when the high SST appeared in the eye region. Thus, the changes in the local SST pattern around the storm center strongly affected the rapid intensification process by modulating the radial structure of core convection. Our results also show that the use of a high-resolution three-dimensional atmosphere-ocean coupled model offers promise for improving intensity forecasts of tropical cyclones.

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

PubMed

Matsushita, Yu-Ichiro; Oshiyama, Atsushi

2017-10-11

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

Ab initio/DFT/GIAO-CCSD(T) calculational study of the t-butyl cation: comparison of experimental data with structures, energetics, IR vibrational frequencies, and 13C NMR chemical shifts indicating preferred C(s) conformation.

PubMed

Rasul, Golam; Chen, Jonathan L; Prakash, G K Surya; Olah, George A

2009-06-18

The C(s) conformation of the tert-butyl cation 3 was established to be the preferred global energy minimum using a combination of ab initio, DFT, and CCSD(T) methodology with correlation-consistent basis sets. The potential energy surface of methyl rotation involving the C(3v), C(s), and C(3h) forms, however, in accord with previous studies, is quite flat. The computed IR absorptions of 3 indicate that it has the greatest degree of electron donation from C-H bonds into the C(+)-C bonds. The experimental (13)C NMR chemical shifts also agree very well with the experimental data.

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).

Walking economy is predictably determined by speed, grade, and gravitational load.

PubMed

Ludlow, Lindsay W; Weyand, Peter G

2017-11-01

The metabolic energy that human walking requires can vary by more than 10-fold, depending on the speed, surface gradient, and load carried. Although the mechanical factors determining economy are generally considered to be numerous and complex, we tested a minimum mechanics hypothesis that only three variables are needed for broad, accurate prediction: speed, surface grade, and total gravitational load. We first measured steady-state rates of oxygen uptake in 20 healthy adult subjects during unloaded treadmill trials from 0.4 to 1.6 m/s on six gradients: -6, -3, 0, 3, 6, and 9°. Next, we tested a second set of 20 subjects under three torso-loading conditions (no-load, +18, and +31% body weight) at speeds from 0.6 to 1.4 m/s on the same six gradients. Metabolic rates spanned a 14-fold range from supine rest to the greatest single-trial walking mean (3.1 ± 0.1 to 43.3 ± 0.5 ml O 2 ·kg -body -1 ·min -1 , respectively). As theorized, the walking portion (V̇o 2-walk  =  V̇o 2-gross - V̇o 2-supine-rest ) of the body's gross metabolic rate increased in direct proportion to load and largely in accordance with support force requirements across both speed and grade. Consequently, a single minimum-mechanics equation was derived from the data of 10 unloaded-condition subjects to predict the pooled mass-specific economy (V̇o 2-gross , ml O 2 ·kg -body + load -1 ·min -1 ) of all the remaining loaded and unloaded trials combined ( n = 1,412 trials from 90 speed/grade/load conditions). The accuracy of prediction achieved ( r 2  = 0.99, SEE = 1.06 ml O 2 ·kg -1 ·min -1 ) leads us to conclude that human walking economy is predictably determined by the minimum mechanical requirements present across a broad range of conditions. NEW & NOTEWORTHY Introduced is a "minimum mechanics" model that predicts human walking economy across a broad range of conditions from only three variables: speed, surface grade, and body-plus-load mass. The derivation/validation data set includes steady-state loaded and unloaded walking trials ( n = 3,414) that span a fourfold range of walking speeds on each of six different surface gradients (-6 to +9°). The accuracy of our minimum mechanics model ( r 2  = 0.99; SEE = 1.06 ml O 2 ·kg -1 ·min -1 ) appreciably exceeds that of currently used standards. Copyright © 2017 the American Physiological Society.

Coronal Field Opens at Lower Height During the Solar Cycles 22 and 23 Minimum Periods: IMF Comparison Suggests the Source Surface Should Be Lowered (Postprint)

DTIC Science & Technology

2012-03-01

understood simply from differences in the areas of the coronal holes , as opposed to differences in the surface fields within them. In this study, we...invoke smaller source surface radii in the potential-field source-surface (PFSS) model to construct a consistent picture of the observed coronal holes ...that the values of ≈1.9 R and ≈1.8 R for the cycles 22 and 23 minimum periods, respectively, produce the best results. The larger coronal holes

Adsorption of ammonia at GaN(0001) surface in the mixed ammonia/hydrogen ambient - a summary of ab initio data

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

Kempisty, Paweł; Krukowski, Stanisław; Interdisciplinary Centre for Materials Modelling, Warsaw University, Pawińskiego 5a, 02-106 Warsaw

Adsorption of ammonia at NH{sub 3}/NH{sub 2}/H-covered GaN(0001) surface was analyzed using results of ab initio calculations. The whole configuration space of partially NH{sub 3}/NH{sub 2}/H-covered GaN(0001) surface was divided into zones of differently pinned Fermi level: at the Ga broken bond state for dominantly bare surface (region I), at the valence band maximum (VBM) for NH{sub 2} and H-covered surface (region II), and at the conduction band minimum (CBM) for NH{sub 3}-covered surface (region III). The electron counting rule (ECR) extension was formulated for the case of adsorbed molecules. The extensive ab intio calculations show the validity of themore » ECR in case of all mixed H-NH{sub 2}-NH{sub 3} coverages for the determination of the borders between the three regions. The adsorption was analyzed using the recently identified dependence of the adsorption energy on the charge transfer at the surface. For region I ammonia adsorbs dissociatively, disintegrating into a H adatom and a HN{sub 2} radical for a large fraction of vacant sites, while for region II adsorption of ammonia is molecular. The dissociative adsorption energy strongly depends on the Fermi level at the surface (pinned) and in the bulk (unpinned) while the molecular adsorption energy is determined by bonding to surface only, in accordance to the recently published theory. Adsorption of Ammonia in region III (Fermi level pinned at CBM) leads to an unstable configuration both molecular and dissociative, which is explained by the fact that broken Ga-bonds are doubly occupied by electrons. The adsorbing ammonia brings 8 electrons to the surface, necessitating the transfer of these two electrons from the Ga broken bond state to the Fermi level. This is an energetically costly process. Adsorption of ammonia at H-covered site leads to the creation of a NH{sub 2} radical at the surface and escape of H{sub 2} molecule. The process energy is close to 0.12 eV, thus not large, but the direct inverse process is not possible due to the escape of the hydrogen molecule.« less

The C4H7+ cation. A theoretical investigation

NASA Technical Reports Server (NTRS)

Koch, W.; Liu, B.; DeFrees, D. J.

1988-01-01

The potential energy surface of the C4H7+ cation has been investigated with ab initio quantum chemical theory. Extended basis set calculations, including electronic correlation, show that cyclobutyl and cyclopropylcarbinyl cation are equally stable isomers. The saddle point connecting these isomers lies 0.6 kcal/mol above the minima. The global C4H7+ minimum corresponds to the 1-methylallyl cation, which is 9.0 kcal/mol more stable than the cyclobutyl and the cyclopropylcarbinyl cation and 9.5 kcal/mol below the 2-methylallyl cation. These results are in excellent agreement with experimental data.

Energy Efficiency Building Code for Commercial Buildings in Sri Lanka

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

Busch, John; Greenberg, Steve; Rubinstein, Francis

2000-09-30

1.1.1 To encourage energy efficient design or retrofit of commercial buildings so that they may be constructed, operated, and maintained in a manner that reduces the use of energy without constraining the building function, the comfort, health, or the productivity of the occupants and with appropriate regard for economic considerations. 1.1.2 To provide criterion and minimum standards for energy efficiency in the design or retrofit of commercial buildings and provide methods for determining compliance with them. 1.1.3 To encourage energy efficient designs that exceed these criterion and minimum standards.

30 CFR 77.807-3 - Movement of equipment; minimum distance from high-voltage lines.

Code of Federal Regulations, 2010 CFR

2010-07-01

... high-voltage lines. 77.807-3 Section 77.807-3 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION... WORK AREAS OF UNDERGROUND COAL MINES Surface High-Voltage Distribution § 77.807-3 Movement of equipment; minimum distance from high-voltage lines. When any part of any equipment operated on the surface of any...

30 CFR 77.807-2 - Booms and masts; minimum distance from high-voltage lines.

Code of Federal Regulations, 2010 CFR

2010-07-01

...-voltage lines. 77.807-2 Section 77.807-2 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION... WORK AREAS OF UNDERGROUND COAL MINES Surface High-Voltage Distribution § 77.807-2 Booms and masts; minimum distance from high-voltage lines. The booms and masts of equipment operated on the surface of any...

The effect of weight and drag on the sinking speed and lift/drag ratio of gliders

NASA Technical Reports Server (NTRS)

Kosin, R

1934-01-01

The most important factors in evaluating performance of gliders are minimum sinking speed and minimum gliding angle. To assure their optimum value the energy necessary for flight, that is, the energy of lift and friction must be kept very low, or in other words, weight and total drag which have a decisive effect on the sinking speed and on the gliding angle, must be kept to a minimum. How great the effect of a reduction of these two quantities will be shown in the following.

Cross-scale modeling of surface temperature and tree seedling establishment inmountain landscapes

USGS Publications Warehouse

Dingman, John; Sweet, Lynn C.; McCullough, Ian M.; Davis, Frank W.; Flint, Alan L.; Franklin, Janet; Flint, Lorraine E.

2013-01-01

Abstract: Introduction: Estimating surface temperature from above-ground field measurements is important for understanding the complex landscape patterns of plant seedling survival and establishment, processes which occur at heights of only several centimeters. Currently, future climate models predict temperature at 2 m above ground, leaving ground-surface microclimate not well characterized. Methods: Using a network of field temperature sensors and climate models, a ground-surface temperature method was used to estimate microclimate variability of minimum and maximum temperature. Temperature lapse rates were derived from field temperature sensors and distributed across the landscape capturing differences in solar radiation and cold air drainages modeled at a 30-m spatial resolution. Results: The surface temperature estimation method used for this analysis successfully estimated minimum surface temperatures on north-facing, south-facing, valley, and ridgeline topographic settings, and when compared to measured temperatures yielded an R2 of 0.88, 0.80, 0.88, and 0.80, respectively. Maximum surface temperatures generally had slightly more spatial variability than minimum surface temperatures, resulting in R2 values of 0.86, 0.77, 0.72, and 0.79 for north-facing, south-facing, valley, and ridgeline topographic settings. Quasi-Poisson regressions predicting recruitment of Quercus kelloggii (black oak) seedlings from temperature variables were significantly improved using these estimates of surface temperature compared to air temperature modeled at 2 m. Conclusion: Predicting minimum and maximum ground-surface temperatures using a downscaled climate model coupled with temperature lapse rates estimated from field measurements provides a method for modeling temperature effects on plant recruitment. Such methods could be applied to improve projections of species’ range shifts under climate change. Areas of complex topography can provide intricate microclimates that may allow species to redistribute locally as climate changes.

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

NASA Astrophysics Data System (ADS)

Nassif, Cláudio

2015-09-01

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

Microfluidic Assisted Synthesis of Multipurpose Polymer Nanoassembly Particles for Fluorescence, LSPR, and SERS Activities.

PubMed

Visaveliya, Nikunjkumar; Köhler, J Michael

2015-12-22

Potential biomedical applications such as controlled delivery with sustained drug release profile demand for multifunctional polymeric particles of precise chemical composition and with welldefined physicochemical properties. The real challenge is to obtain the reproducible and homogeneous nanoparticles in a minimum number of preparation steps. Here, single-step nanoarchitectures of soft surface layered copolymer nanoparticles with a regular tuning in the size via micro flow-through assisted synthesis are reported. Interfacial copolymerization induces the controlled compartmentalization where a hydrophobic core adopts spherical shape in order to minimize the surface energy and simultaneously shelter in the hydrophilic shelllike surface layer. Surface layer can swell in the aqueous medium and allow controlled entrapping of functional hydrophobic nanoparticles in the hydrophilic interior via electrostatic interaction which can be particularly interesting for combined fluorescence activity. Furthermore, the nanoarchitecture of size and concentration controlled polymer-metal nanoassembly particles can be implemented as an ideal surface-enhanced Raman scattering substrate for detection of the trace amounts of various analytes. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

30 CFR 1202.53 - Minimum royalty.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 30 Mineral Resources 3 2011-07-01 2011-07-01 false Minimum royalty. 1202.53 Section 1202.53 Mineral Resources OFFICE OF SURFACE MINING RECLAMATION AND ENFORCEMENT, DEPARTMENT OF THE INTERIOR Natural Resources Revenue ROYALTIES Oil, Gas, and OCS Sulfur, General § 1202.53 Minimum royalty. For leases that...

Toward improving CO2 dissociation and conversion to methanol via CO-hydrogenation on Cu(100) surface by introducing embedded Co nanoclusters as promoters: A DFT study

NASA Astrophysics Data System (ADS)

Qiu, Mei; Tao, Huilin; Li, Yali; Li, Yi; Ding, Kaining; Huang, Xin; Chen, Wenkai; Zhang, Yongfan

2018-01-01

The dissociation and hydrogenation of CO2 on Cu(100) surfaces that are modified by introducing Co nanoclusters with different size into the top layer have been investigated using density functional theory method. Our results show that on all surfaces the Co atoms are the sites for the adsorption of CO2, and in the early stage of introducing Co dopant, the chemisorption behavior of CO2 is sensitive to the amount of Co atom. According to the predicted pathways for the dissociation of CO2 to CO, it is interesting that the energy barrier decreases first and then increases as more Co atoms are dispersed on the surface, forming a ;V; shape. The minimum energy barrier of CO2 decomposition is predicted on the Cu(100) surface that contains four Co atoms aggregated together on the top layer, namely Co4/Cu(100) bimetallic surface. The most favorable reaction pathway for the hydrogenation of CO to methanol on such surface is further determined, which follows the sequence of CO* → HCO* → H2CO* → H3CO* → H3COH*, and the rate-limiting step is the hydrogenation of H3CO species with an activation barrier of 106.4 kJ/mol. It is noted that with respect to the pure Cu(100), since more stronger Cosbnd O adsorption bonds are formed on the Co-modified surface, the stability of formaldehyde intermediate is significantly enhanced. Correspondingly, the introducing of Co4 cluster tends to improve the productivity and selectivity towards methanol synthesis on Cu(100) surface.

Adhesion of a bimetallic interface. Ph.D. Thesis - Case Western Reserve Univ.; [for Al, Mg, and Zn

NASA Technical Reports Server (NTRS)

Ferrante, J.

1978-01-01

The Hohenberg-Kohn and Kohn-Sham formalisms are used to examine binding (binding energy as a function of separation) for combinations of the simple metals Al(111), Zn(0001), Mg(0001), and Na(110) in contact. Similar metal contacts between Al, Zn, Mg, and Na are examined self-consistently in an ab initio calculation using the Kohn-Sham formalism. Crystallinity is included using the Aschroft pseudopotential via first order perturbation theory for the electron-ion interaction; and the ion-ion interaction is included exactly via a lattice sum. Binding energy was determined both in the local-density approximation and including gradient corrections to the exchange and correlation energy. Binding was found in all cases. In dissimilar metal contacts, interfacial bonding was greater than that in the weaker material predicting the possibility of metallic transfer. The nonzero position of the energy minimum in like metal contacts is explained in terms of consistency between the Ashcroft pseudopotential and the bulk charge density. Good agreement with experimental surface energies is obtained in the self-consistent calculation when nonlocal terms are included.

Observation of Anomalous Potential Electric Energy in Distilled Water Under Solar Heating

NASA Astrophysics Data System (ADS)

Smarandache, Florentin; Christianto, V.

2011-04-01

In this paper, we describe a very simple experiment with distilled water which could exhibit anomalous potential electrical energy with very minimum preparation energy. While this observed excess energy here is less impressive than J-P. Beberian's and M. Porringa's, and the material used is also far less exotic than common LENR-CANR experiments, from the viewpoint of minimum preparation requirement --and therefore less barrier for rapid implementation--, it seems that further experiments could be recommended in order to verify and also to explore various implications of this new proposition.

The Minimum-Mass Surface Density of the Solar Nebula using the Disk Evolution Equation

NASA Technical Reports Server (NTRS)

Davis, Sanford S.

2005-01-01

The Hayashi minimum-mass power law representation of the pre-solar nebula (Hayashi 1981, Prog. Theo. Phys.70,35) is revisited using analytic solutions of the disk evolution equation. A new cumulative-planetary-mass-model (an integrated form of the surface density) is shown to predict a smoother surface density compared with methods based on direct estimates of surface density from planetary data. First, a best-fit transcendental function is applied directly to the cumulative planetary mass data with the surface density obtained by direct differentiation. Next a solution to the time-dependent disk evolution equation is parametrically adapted to the planetary data. The latter model indicates a decay rate of r -1/2 in the inner disk followed by a rapid decay which results in a sharper outer boundary than predicted by the minimum mass model. The model is shown to be a good approximation to the finite-size early Solar Nebula and by extension to extra solar protoplanetary disks.

Minimizing the area required for time constants in integrated circuits

NASA Technical Reports Server (NTRS)

Lyons, J. C.

1972-01-01

When a medium- or large-scale integrated circuit is designed, efforts are usually made to avoid the use of resistor-capacitor time constant generators. The capacitor needed for this circuit usually takes up more surface area on the chip than several resistors and transistors. When the use of this network is unavoidable, the designer usually makes an effort to see that the choice of resistor and capacitor combinations is such that a minimum amount of surface area is consumed. The optimum ratio of resistance to capacitance that will result in this minimum area is equal to the ratio of resistance to capacitance which may be obtained from a unit of surface area for the particular process being used. The minimum area required is a function of the square root of the reciprocal of the products of the resistance and capacitance per unit area. This minimum occurs when the area required by the resistor is equal to the area required by the capacitor.

Passive blast pressure sensor

DOEpatents

King, Michael J.; Sanchez, Roberto J.; Moss, William C.

2013-03-19

A passive blast pressure sensor for detecting blast overpressures of at least a predetermined minimum threshold pressure. The blast pressure sensor includes a piston-cylinder arrangement with one end of the piston having a detection surface exposed to a blast event monitored medium through one end of the cylinder and the other end of the piston having a striker surface positioned to impact a contact stress sensitive film that is positioned against a strike surface of a rigid body, such as a backing plate. The contact stress sensitive film is of a type which changes color in response to at least a predetermined minimum contact stress which is defined as a product of the predetermined minimum threshold pressure and an amplification factor of the piston. In this manner, a color change in the film arising from impact of the piston accelerated by a blast event provides visual indication that a blast overpressure encountered from the blast event was not less than the predetermined minimum threshold pressure.

Relaxation of exciton and photoinduced dimerization in crystalline C60

NASA Astrophysics Data System (ADS)

Suzuki, Masato; Iida, Takeshi; Nasu, Keiichiro

2000-01-01

We numerically investigate the lattice relaxation of photogenerated exciton in crystalline C60 so as to clarify the mechanism of the photoinduced dimerization processes in this material. In our theory, we deal with the π electrons together with the interatomic effective potentials. Calculations are mainly based on the mean-field theory for interelectron interactions but are also reinforced by taking the electron-hole correlation into account, so that we can obtain the exciton effect. Using a cluster model, we calculate the adiabatic potential energy surfaces of the excitons relevant to the photoinduced dimerization processes occurring in a face-centered-cubic crystal of C60. The potential surfaces of the Frenkel excitons turned out to be quite uneven with several energy minimum points during the structural changes from the Franck-Condon state to the dimerized state. This leads to the conclusion that various structural defects exist at low temperatures even in the single crystal, as an intrinsic property of this molecular crystal with a complicated intermolecular interaction. From the analysis of the potential surfaces of the charge-transfer (CT) excitons, it is confirmed that the CT exciton relaxes down to its self-trapped state, wherein the adjacent two molecules get close together. This implies that the CT between adjacent two molecules is one of mechanisms that triggers the photodimerization or the photopolymerization. The oscillator strength distributions are also calculated for various intermediate structures along the lattice relaxation path. As the dimerization reaction proceeds, the oscillator strength grows in the energy region below the fundamental absorption edge, and the lowest-energy peak, originally at about 1.9 eV, finally shifts down to about 1.7 eV in the final dimerized structure. These results clarify the electronic origins of the luminescence observed in the C60 single crystal. Moreover, the origins of the photoinduced absorption spectra observed by Bazhenov, Gorbunov, and Volkodav are elucidated by characteristics of the adiabatic potential energy surfaces obtained here.

Radiation exposure in the moon environment

NASA Astrophysics Data System (ADS)

Reitz, Guenther; Berger, Thomas; Matthiae, Daniel

2012-12-01

During a stay on the moon humans are exposed to elevated radiation levels due to the lack of substantial atmospheric and magnetic shielding compared to the Earth's surface. The absence of magnetic and atmospheric shielding allows cosmic rays of all energies to impinge on the lunar surface. Beside the continuous exposure to galactic cosmic rays (GCR), which increases the risk of cancer mortality, exposure through particles emitted in sudden nonpredictable solar particle events (SPE) may occur. SPEs show an enormous variability in particle flux and energy spectra and have the potential to expose space crew to life threatening doses. On Earth, the contribution to the annual terrestrial dose of natural ionizing radiation of 2.4 mSv by cosmic radiation is about 1/6, whereas the annual exposure caused by GCR on the lunar surface is roughly 380 mSv (solar minimum) and 110 mSv (solar maximum). The analysis of worst case scenarios has indicated that SPE may lead to an exposure of about 1 Sv. The only efficient measure to reduce radiation exposure is the provision of radiation shelters. Measurements on the lunar surface performed during the Apollo missions cover only a small energy band for thermal neutrons and are not sufficient to estimate the exposure. Very recently some data were added by the Radiation Dose Monitoring (RADOM) instrument operated during the Indian Chandrayaan Mission and the Cosmic Ray Telescope (CRaTER) instrument of the NASA LRO (Lunar Reconnaisance Orbiter) mission. These measurements need to be complemented by surface measurements. Models and simulations that exist describe the approximate radiation exposure in space and on the lunar surface. The knowledge on the radiation exposure at the lunar surface is exclusively based on calculations applying radiation transport codes in combination with environmental models. Own calculations are presented using Monte-Carlo simulations to calculate the radiation environment on the moon and organ doses on the surface of the moon for an astronaut in an EVA suit and are compared with measurements. Since it is necessary to verify/validate such calculations with measurement on the lunar surface, a description is given of a radiation detector for future detailed surface measurements. This device is proposed for the ESA Lunar Lander Mission and is capable to characterize the radiation field concerning particle fluencies, dose rates and energy transfer spectra for ionizing particles and to measure the dose contribution of secondary neutrons.

The inverse problem for definition of the shape of a molten contact bridge

NASA Astrophysics Data System (ADS)

Kharin, Stanislav N.; Sarsengeldin, Merey M.

2017-09-01

The paper presents the results of investigation of bridging phenomenon occurring at opening of electrical contacts. The mathematical model describing the dynamics of metal molten bridge takes into account the Thomson effect. It is based on the system of partial differential equations for temperature and electrical fields of the bridge in the domain containing two moving unknown boundaries. One of them is an interface between liquid and solid zones of the bridge and should be found by the solution of the corresponding Stefan problem. The second free boundary corresponds to the shape of the visible part of a bridge. Its definition is an inverse problem, for which solution it is necessary to find minimum of the energy consuming for the formation of the shape of a quasi-stationary bridge. Three components of this energy, namely surface tension, pinch effect and gravitation, are defined by the functional which minimum gives the required shape of the bridge. The solution of corresponding variation problem is found by the reduction of the problem to the solution of the system of ordinary differential equations. Calculated values of the voltage of the bridge rupture for various metals are in a good agreement with the experimental data. The criteria responsible for the mechanism of molten bridge rupture are introduced in the paper.

30 CFR 77.804 - High-voltage trailing cables; minimum design requirements.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 30 Mineral Resources 1 2010-07-01 2010-07-01 false High-voltage trailing cables; minimum design... OF UNDERGROUND COAL MINES Surface High-Voltage Distribution § 77.804 High-voltage trailing cables; minimum design requirements. (a) High-voltage trailing cables used in resistance grounded systems shall be...

30 CFR 77.804 - High-voltage trailing cables; minimum design requirements.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 30 Mineral Resources 1 2013-07-01 2013-07-01 false High-voltage trailing cables; minimum design... OF UNDERGROUND COAL MINES Surface High-Voltage Distribution § 77.804 High-voltage trailing cables; minimum design requirements. (a) High-voltage trailing cables used in resistance grounded systems shall be...

30 CFR 77.804 - High-voltage trailing cables; minimum design requirements.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 30 Mineral Resources 1 2014-07-01 2014-07-01 false High-voltage trailing cables; minimum design... OF UNDERGROUND COAL MINES Surface High-Voltage Distribution § 77.804 High-voltage trailing cables; minimum design requirements. (a) High-voltage trailing cables used in resistance grounded systems shall be...

30 CFR 77.804 - High-voltage trailing cables; minimum design requirements.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 30 Mineral Resources 1 2012-07-01 2012-07-01 false High-voltage trailing cables; minimum design... OF UNDERGROUND COAL MINES Surface High-Voltage Distribution § 77.804 High-voltage trailing cables; minimum design requirements. (a) High-voltage trailing cables used in resistance grounded systems shall be...

30 CFR 77.1707 - First aid equipment; location; minimum requirements.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 30 Mineral Resources 1 2010-07-01 2010-07-01 false First aid equipment; location; minimum... OF UNDERGROUND COAL MINES Miscellaneous § 77.1707 First aid equipment; location; minimum requirements. (a) Each operator of a surface coal mine shall maintain a supply of the first aid equipment set forth...

Space Weather at Mars: MAVEN and MSL/RAD Observations of CME and SEP Events

NASA Astrophysics Data System (ADS)

Lee, C. O.; Ehresmann, B.; Lillis, R. J.; Dunn, P.; Rahmati, A.; Larson, D. E.; Guo, J.; Zeitlin, C.; Luhmann, J. G.; Halekas, J. S.; Espley, J. R.; Thiemann, E.; Hassler, D.

2017-12-01

While MAVEN have been observing the space weather conditions driven by ICMEs and SEPs in orbit around Mars, MSL/RAD have been measuring the surface radiation environment due to E > 150 MeV/nuc SEPs and the higher-energy galactic cosmic rays. The suite of MAVEN instruments measuring the particles (SEP), plasma (SWIA) and fields (MAG) information provides detailed local space weather information regarding the solar activity-related fluctuations in the measured surface dose rates. At the same time, the related enhancements in the RAD surface dose rates indicate the degree to which the SEPs affect the lower atmosphere and surface. We will present an overview of the MAVEN observations together with the MSL/RAD measurements and focus our discussion on a number of space weather events driven by CMEs and SEPs. During the March 2015 solar storm period, a succession of CMEs produced intense SEP proton fluxes that were detected by MAVEN/SEP in the 20 keV to 6 MeV detected energy channels. At higher energies, MAVEN/SEP record `FTO' SEP events that were triggered by > 13 MeV energetic protons passing through all three silicon detector layers (Front, Thick, and Open). Using the detector response matrix for an FTO event (incident energy vs detected energy), the minimum incident energy of the SEP protons observed in March 2015 was inferred to be > 40 MeV. The lack of any notable enhancements in the surface dose rate by MSL/RAD suggests that the highest incident energies of the SEP protons were < 150 MeV. Note that Forbush-like decreases were observed due to the local passages of the ICMEs. In contrast, MSL/RAD detected dose rate enhancements above the background level in October 2015 even though the MAVEN SWIA and MAG instruments did not detect any local passage of an ICME nor did the SEP instrument observe any SEP proton fluxes in the 20 keV to 6 MeV energy channels. However, MAVEN/SEP did record an FTO event that coincided with the RAD dose rate enhancement, all of which suggest that > 150 MeV SEP protons impacted the Martian atmosphere and surface. The source of the October 2015 SEP event was probably the CME that erupted near the solar west limb with respect to the Sun-Mars line. As part of the discussion, we will also show solar-heliospheric observations from near-Earth assets together with WSA-Enlil-cone results for some global heliospheric context.

Performance evaluation of the inverse dynamics method for optimal spacecraft reorientation

NASA Astrophysics Data System (ADS)

Ventura, Jacopo; Romano, Marcello; Walter, Ulrich

2015-05-01

This paper investigates the application of the inverse dynamics in the virtual domain method to Euler angles, quaternions, and modified Rodrigues parameters for rapid optimal attitude trajectory generation for spacecraft reorientation maneuvers. The impact of the virtual domain and attitude representation is numerically investigated for both minimum time and minimum energy problems. Owing to the nature of the inverse dynamics method, it yields sub-optimal solutions for minimum time problems. Furthermore, the virtual domain improves the optimality of the solution, but at the cost of more computational time. The attitude representation also affects solution quality and computational speed. For minimum energy problems, the optimal solution can be obtained without the virtual domain with any considered attitude representation.

Small Au clusters on a defective MgO(1 0 0) surface

NASA Astrophysics Data System (ADS)

Barcaro, Giovanni; Fortunelli, Alessandro

2008-05-01

The lowest energy structures of small T]>rndm where rndm is a random number (Metropolis criterion), the new configuration is accepted, otherwise the old configuration is kept, and the process is iterated. For each size we performed 3-5 BH runs, each one composed of 20-25 Monte Carlo steps, using a value of 0.5 eV as kT in the Metropolis criterion. Previous experience [13-15] shows that this is sufficient to single out the global minimum for adsorbed clusters of this size, and that the BH approach is more efficient as a global optimization algorithm than other techniques such as simulated annealing [18]. The MgO support was described via an (Mg 12O 12) cluster embedded in an array of ±2.0 a.u. point charges and repulsive pseudopotentials on the positive charges in direct contact with the cluster (see Ref. [15] for more details on the method). The atoms of the oxide cluster and the point charges were located at the lattice positions of the MgO rock-salt bulk structure using the experimental lattice constant of 4.208 Å. At variance with the ), evaluated by subtracting the energy of the oxide surface and of the metal cluster, both frozen in their interacting configuration, from the value of the total energy of the system, and by taking the absolute value; (ii) the binding energy of the metal cluster (E), evaluated by subtracting the energy of the isolated metal atoms from the total energy of the metal cluster in its interacting configuration, and by taking the absolute value; (iii) the metal cluster distortion energy (E), which corresponds to the difference between the energy of the metal cluster in the configuration interacting with the surface minus the energy of the cluster in its lowest-energy gas-phase configuration (a positive quantity); (iv) the oxide distortion energy (ΔE), evaluated subtracting the energy of the relaxed isolated defected oxide from the energy of the isolated defected oxide in the interacting configuration; and (v) the total binding energy (E), which is the sum of the binding energy of the metal cluster, the adhesion energy and the oxide distortion energy (E=E+E-ΔE). Note that the total binding energy of gas-phase clusters in their global minima can be obtained by summing E+E.

Diagnosis of Middle Atmosphere Climate Sensitivity by the Climate Feedback Response Analysis Method

NASA Technical Reports Server (NTRS)

Zhu, Xun; Yee, Jeng-Hwa; Cai, Ming; Swartz, William H.; Coy, Lawrence; Aquila, Valentina; Talaat, Elsayed R.

2014-01-01

We present a new method to diagnose the middle atmosphere climate sensitivity by extending the Climate Feedback-Response Analysis Method (CFRAM) for the coupled atmosphere-surface system to the middle atmosphere. The Middle atmosphere CFRAM (MCFRAM) is built on the atmospheric energy equation per unit mass with radiative heating and cooling rates as its major thermal energy sources. MCFRAM preserves the CFRAM unique feature of an additive property for which the sum of all partial temperature changes due to variations in external forcing and feedback processes equals the observed temperature change. In addition, MCFRAM establishes a physical relationship of radiative damping between the energy perturbations associated with various feedback processes and temperature perturbations associated with thermal responses. MCFRAM is applied to both measurements and model output fields to diagnose the middle atmosphere climate sensitivity. It is found that the largest component of the middle atmosphere temperature response to the 11-year solar cycle (solar maximum vs. solar minimum) is directly from the partial temperature change due to the variation of the input solar flux. Increasing CO2 always cools the middle atmosphere with time whereas partial temperature change due to O3 variation could be either positive or negative. The partial temperature changes due to different feedbacks show distinctly different spatial patterns. The thermally driven globally averaged partial temperature change due to all radiative processes is approximately equal to the observed temperature change, ranging from 0.5 K near 70 km from the near solar maximum to the solar minimum.

Incident flux angle induced crystal texture transformation in nanostructured molybdenum films

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

Chen, L.; Lu, T.-M.; Wang, G.-C.

2012-07-15

Molybdenum films were observed to undergo a dramatic change in crystal texture orientation when the incident flux angle was varied in an oblique angle sputter deposition on amorphous substrates. Reflection high-energy electron diffraction pole figure and scanning electron microscopy were used to analyze in detail the texture orientation of the films. The normal incident deposition resulted in a fiber texture film with the minimum energy (110) crystal plane parallel to the substrate surface. A (110)[110] biaxial texture was observed for the samples grown with low incident angles of less than 45 Degree-Sign , with respect to the surface normal. Onmore » the other hand, for an oblique angle deposition of larger than 60 Degree-Sign , a (111)[112] biaxial texture was observed and appeared to be consistent with a zone T structure where the geometrically fastest growth [001] direction of a crystal plays a dominant role in defining the texture. We argue that a structural transition had occurred when the incident flux was varied from near normal incidence to a large angle.« less

An experimental assessment on the performance of different lubrication techniques in grinding of Inconel 751.

PubMed

Balan, A S S; Vijayaraghavan, L; Krishnamurthy, R; Kuppan, P; Oyyaravelu, R

2016-09-01

The application of emulsion for combined heat extraction and lubrication requires continuous monitoring of the quality of emulsion to sustain a desired grinding environment; this is applicable to other grinding fluids as well. Thus to sustain a controlled grinding environment, it is necessary to adopt an effectively lubricated wheel-work interface. The current study was undertaken to assess experimentally the ​ effects of different grinding environments such as dry, minimum quantity lubrication (MQL) and Cryo-MQL on performance, such as grinding force, temperature, surface roughness and chip morphology on Inconel 751, a higher heat resistance material posing thermal problems and wheel loading. The results show that grinding with the combination of both liquid nitrogen (LN2) and MQL lowers temperature, cutting forces, and surface roughness as compared with MQL and dry grinding. Specific cutting energy is widely used as an inverse measure of process efficiency in machining. It is found from the results that specific cutting energy of Cryo-MQL assisted grinding is 50-65% lower than conventional dry grinding. The grindability of Inconel 751 superalloy can be enhanced with Cryo-MQL condition.

DFT approach to (benzylthio)acetic acid: Conformational search, molecular (monomer and dimer) structure, vibrational spectroscopy and some electronic properties

NASA Astrophysics Data System (ADS)

Sienkiewicz-Gromiuk, Justyna

2018-01-01

The DFT studies were carried out with the B3LYP method utilizing the 6-31G and 6-311++G(d,p) basis sets depending on whether the aim of calculations was to gain the geometry at equilibrium, or to calculate the optimized molecular structure of (benzylthio)acetic acid (Hbta) in the forms of monomer and dimer. The minimum conformational energy search was followed by the potential energy surface (PES) scan of all rotary bonds existing in the acid molecule. The optimized geometrical monomeric and dimeric structures of the title compound were compared with the experimental structural data in the solid state. The detailed vibrational interpretation of experimental infrared and Raman bands was performed on the basis of theoretically simulated ESFF-scaled wavenumbers calculated for the monomer and dimer structures of Hbta. The electronic characteristics of Hbta is also presented in terms of Mulliken atomic charges, frontier molecular orbitals and global reactivity descriptors. Additionally, the MEP and ESP surfaces were computed to predict coordination sites for potential metal complex formation.

Optimization of intermittent microwave–convective drying using response surface methodology

PubMed Central

Aghilinategh, Nahid; Rafiee, Shahin; Hosseinpur, Soleiman; Omid, Mahmoud; Mohtasebi, Seyed Saeid

2015-01-01

In this study, response surface methodology was used for optimization of intermittent microwave–convective air drying (IMWC) parameters with employing desirability function. Optimization factors were air temperature (40–80°C), air velocity (1–2 m/sec), pulse ratio) PR ((2–6), and microwave power (200–600 W) while responses were rehydration ratio, bulk density, total phenol content (TPC), color change, and energy consumption. Minimum color change, bulk density, energy consumption, maximum rehydration ratio, and TPC were assumed as criteria for optimizing drying conditions of apple slices in IMWC. The optimum values of process variables were 1.78 m/sec air velocity, 40°C air temperature, PR 4.48, and 600 W microwave power that characterized by maximum desirability function (0.792) using Design expert 8.0. The air temperature and microwave power had significant effect on total responses, but the role of air velocity can be ignored. Generally, the results indicated that it was possible to obtain a higher desirability value if the microwave power and temperature, respectively, increase and decrease. PMID:26286706

DFT, NBO and molecular docking studies of the adsorption of fluoxetine into and on the surface of simple and sulfur-doped carbon nanotubes

NASA Astrophysics Data System (ADS)

Shahabi, Dana; Tavakol, Hossein

2017-10-01

In this study, noncovalent interactions between Fluoxetine (FX) and different carbon nanotubes (CNTs) or sulfur doped carbon nanotubes (SCNTs) were fully considered using DFT, natural bond orbital (NBO) and molecular docking calculations. Two different CNTs (and SCNTs) with 7,7 and 8,8 chiralities were considered as the adsorbents and the adsorption of FX by these adsorbents were studied in two cases: into the nanotubes and on their surfaces. The results of DFT and NBO calculations proposed that the 8,8 nanotubes are more suitable adsorbents for FX because the energies of their adsorptions are minimum. Population: analyses were also proposed that the adsorption of FX by SCNTs lead to more changes in electronic and sensing properties than the adsorption by CNTs. Moreover, the adsorption energies, obtained from molecular docking calculations (using 94 different models), proposed that the adsorption of FX into (versus out of) the nanotubes, adsorption processes by double-walled or triple-walled (versus single-walled) nanotubes and the adsorption by nanotubes with 8,8 chiralities are the most favorable adsorption processes.

Triplet and ground state potential energy surfaces of 1,4-diphenyl-1,3-butadiene: theory and experiment.

PubMed

Saltiel, J; Dmitrenko, O; Pillai, Z S; Klima, R; Wang, S; Wharton, T; Huang, Z-N; van de Burgt, L J; Arranz, J

2008-05-01

Relative energies of the ground state isomers of 1,4-diphenyl-1,3-butadiene (DPB) are determined from the temperature dependence of equilibrium isomer compositions obtained with the use of diphenyl diselenide as catalyst. Temperature and concentration effects on photostationary states and isomerization quantum yields with biacetyl or fluorenone as triplet sensitizers with or without the presence of O(2), lead to significant modification of the proposed DPB triplet potential energy surface. Quantum yields for ct-DPB formation from tt-DPB increase with [tt-DPB] revealing a quantum chain process in the tt --> ct direction, as had been observed for the ct --> tt direction, and suggesting an energy minimum at the (3)ct* geometry. They confirm the presence of planar and twisted isomeric triplets in equilibrium (K), with energy transfer from planar or quasi-planar geometries (quantum chain events from tt and ct triplets) and unimolecular decay (k(d)) from twisted geometries. Starting from cc-DPB, varphi(cc-->tt) increases with increasing [cc-DPB] whereas varphi(cc-->ct) is relatively insensitive to concentration changes. The concentration and temperature dependencies of the decay rate constants of DPB triplets in cyclohexane are consistent with the mechanism deduced from the photoisomerization quantum yields. The experimental DeltaH between (3)tt-DPB* and (3)tp-DPB*, 2.7 kcal mol(-1), is compared with the calculated energy difference [DFT with B3LYP/6-31+G(d,p) basis set]. Use of the calculated DeltaS = 4.04 eu between the two triplets gives k(d) = (2.4-6.4) x 10(7) s(-1), close to 1.70 x 10(7) s(-1), the value for twisted stilbene triplet decay. Experimental and calculated relative energies of DPB isomers on the ground and triplet state surfaces agree and theory is relied upon to deduce structural characteristics of the equilibrated conformers in the DPB triplet state.

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.

30 CFR 77.506-1 - Electric equipment and circuits; overload and short circuit protection; minimum requirements.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 30 Mineral Resources 1 2012-07-01 2012-07-01 false Electric equipment and circuits; overload and short circuit protection; minimum requirements. 77.506-1 Section 77.506-1 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION, DEPARTMENT OF LABOR COAL MINE SAFETY AND HEALTH MANDATORY SAFETY STANDARDS, SURFACE COAL MINES AND SURFACE WORK AREAS O...

30 CFR 77.506-1 - Electric equipment and circuits; overload and short circuit protection; minimum requirements.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 30 Mineral Resources 1 2013-07-01 2013-07-01 false Electric equipment and circuits; overload and short circuit protection; minimum requirements. 77.506-1 Section 77.506-1 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION, DEPARTMENT OF LABOR COAL MINE SAFETY AND HEALTH MANDATORY SAFETY STANDARDS, SURFACE COAL MINES AND SURFACE WORK AREAS O...

30 CFR 77.506-1 - Electric equipment and circuits; overload and short circuit protection; minimum requirements.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 30 Mineral Resources 1 2011-07-01 2011-07-01 false Electric equipment and circuits; overload and short circuit protection; minimum requirements. 77.506-1 Section 77.506-1 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION, DEPARTMENT OF LABOR COAL MINE SAFETY AND HEALTH MANDATORY SAFETY STANDARDS, SURFACE COAL MINES AND SURFACE WORK AREAS O...

30 CFR 77.506-1 - Electric equipment and circuits; overload and short circuit protection; minimum requirements.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 30 Mineral Resources 1 2014-07-01 2014-07-01 false Electric equipment and circuits; overload and short circuit protection; minimum requirements. 77.506-1 Section 77.506-1 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION, DEPARTMENT OF LABOR COAL MINE SAFETY AND HEALTH MANDATORY SAFETY STANDARDS, SURFACE COAL MINES AND SURFACE WORK AREAS O...

7 CFR 1755.505 - Buried services.

Code of Federal Regulations, 2011 CFR

2011-01-01

... or cable to the surface of the ground or rock; (4) In the case of a layer of soil over rock either the minimum depth in rock measured to the surface of the rock, or the minimum depth in soil measured... cable shall be plowed or trenched to a depth of 12 in. (305 mm) or greater where practicable in soil, 36...

7 CFR 1755.505 - Buried services.

Code of Federal Regulations, 2014 CFR

2014-01-01

... or cable to the surface of the ground or rock; (4) In the case of a layer of soil over rock either the minimum depth in rock measured to the surface of the rock, or the minimum depth in soil measured... cable shall be plowed or trenched to a depth of 12 in. (305 mm) or greater where practicable in soil, 36...

7 CFR 1755.505 - Buried services.

Code of Federal Regulations, 2012 CFR

2012-01-01

... or cable to the surface of the ground or rock; (4) In the case of a layer of soil over rock either the minimum depth in rock measured to the surface of the rock, or the minimum depth in soil measured... cable shall be plowed or trenched to a depth of 12 in. (305 mm) or greater where practicable in soil, 36...

7 CFR 1755.505 - Buried services.

Code of Federal Regulations, 2013 CFR

2013-01-01

... or cable to the surface of the ground or rock; (4) In the case of a layer of soil over rock either the minimum depth in rock measured to the surface of the rock, or the minimum depth in soil measured... cable shall be plowed or trenched to a depth of 12 in. (305 mm) or greater where practicable in soil, 36...

Excitation mechanism in the photoisomerization of a surface-bound azobenzene derivative: Role of the metallic substrate.

PubMed

Hagen, Sebastian; Kate, Peter; Leyssner, Felix; Nandi, Dhananjay; Wolf, Martin; Tegeder, Petra

2008-10-28

Two-photon photoemission spectroscopy is employed to elucidate the electronic structure and the excitation mechanism in the photoinduced isomerization of the molecular switch tetra-tert-butyl-azobenzene (TBA) adsorbed on Au(111). Our results demonstrate that the optical excitation and the mechanism of molecular switching at a metal surface is completely different compared to the corresponding process for the free molecule. In contrast to direct (intramolecular) excitation operative in the isomerization in the liquid phase, the conformational change in the surface-bound TBA is driven by a substrate-mediated charge transfer process. We find that photoexcitation above a threshold hnu approximately 2.2 eV leads to hole formation in the Au d-band followed by a hole transfer to the highest occupied molecular orbital of TBA. This transiently formed positive ion resonance subsequently results in a conformational change. The photon energy dependent photoisomerization cross section exhibit an unusual shape for a photochemical reaction of an adsorbate on a metal surface. It shows a thresholdlike behavior below hnu approximately 2.2 eV and above hnu approximately 4.4 eV. These thresholds correspond to the minimum energy required to create single or multiple hot holes in the Au d-bands, respectively. This study provides important new insights into the use of light to control the structure and function of molecular switches in direct contact with metal electrodes.

Excitation mechanism in the photoisomerization of a surface-bound azobenzene derivative: Role of the metallic substrate

NASA Astrophysics Data System (ADS)

Hagen, Sebastian; Kate, Peter; Leyssner, Felix; Nandi, Dhananjay; Wolf, Martin; Tegeder, Petra

2008-10-01

Two-photon photoemission spectroscopy is employed to elucidate the electronic structure and the excitation mechanism in the photoinduced isomerization of the molecular switch tetra-tert-butyl-azobenzene (TBA) adsorbed on Au(111). Our results demonstrate that the optical excitation and the mechanism of molecular switching at a metal surface is completely different compared to the corresponding process for the free molecule. In contrast to direct (intramolecular) excitation operative in the isomerization in the liquid phase, the conformational change in the surface-bound TBA is driven by a substrate-mediated charge transfer process. We find that photoexcitation above a threshold hν ≈2.2 eV leads to hole formation in the Au d-band followed by a hole transfer to the highest occupied molecular orbital of TBA. This transiently formed positive ion resonance subsequently results in a conformational change. The photon energy dependent photoisomerization cross section exhibit an unusual shape for a photochemical reaction of an adsorbate on a metal surface. It shows a thresholdlike behavior below hν ≈2.2 eV and above hν ≈4.4 eV. These thresholds correspond to the minimum energy required to create single or multiple hot holes in the Au d-bands, respectively. This study provides important new insights into the use of light to control the structure and function of molecular switches in direct contact with metal electrodes.

Electronic properties of functionalized (5,5) beryllium oxide nanotubes.

PubMed

Chigo Anota, Ernesto; Cocoletzi, Gregorio Hernández

2013-05-01

Using the density functional theory (DFT) we study the structural and electronic properties of functionalized (5,5) chirality single wall beryllium oxide nanotubes (SW-BeONTs), i.e. armchair nanotubes. The nanotube surface and ends are functionalized by the hydroxyl (OH) functional group. Our calculations consider the Hamprecht-Cohen-Tozer-Handy functional in the generalized gradient approximation (HCTH-GGA) to deal with the exchange-correlation energies, and the base function with double polarization (DNP). The geometry optimization of both defects free and with point defects nanotubes is done applying the criterion of minimum energy. Six configurations are considered: The OH oriented toward the Be (on the surface and at the end), toward the O (on the surface and at the end) and placed at the nanotube ends. Simulation results show that the nanotube functionalization takes place at the nanotube ends with the BeO bond displaying hydrogen-like bridge bonds. Moreover the nanotube semiconductor behavior remains unchanged. The polarity is high (it shows a transition from covalent to ionic) favoring solvatation. On the other hand, the work function low value suggests this to be a good candidate for the device fabrication. When the nanotube contains surface point defects the work function is reduced which provides excellent possibilities for the use of this material in the electronic industry. Copyright © 2013 Elsevier Inc. All rights reserved.

A vortex-lattice method for the mean camber shapes of trimmed noncoplanar planforms with minimum vortex drag

NASA Technical Reports Server (NTRS)

Lamar, J. E.

1976-01-01

A new subsonic method has been developed by which the mean camber surface can be determined for trimmed noncoplanar planforms with minimum vortex drag. This method uses a vortex lattice and overcomes previous difficulties with chord loading specification. A Trefftz plane analysis is utilized to determine the optimum span loading for minimum drag, then solved for the mean camber surface of the wing, which provides the required loading. Sensitivity studies, comparisons with other theories, and applications to configurations which include a tandem wing and a wing winglet combination have been made and are presented.

ABCluster: the artificial bee colony algorithm for cluster global optimization.

PubMed

Zhang, Jun; Dolg, Michael

2015-10-07

Global optimization of cluster geometries is of fundamental importance in chemistry and an interesting problem in applied mathematics. In this work, we introduce a relatively new swarm intelligence algorithm, i.e. the artificial bee colony (ABC) algorithm proposed in 2005, to this field. It is inspired by the foraging behavior of a bee colony, and only three parameters are needed to control it. We applied it to several potential functions of quite different nature, i.e., the Coulomb-Born-Mayer, Lennard-Jones, Morse, Z and Gupta potentials. The benchmarks reveal that for long-ranged potentials the ABC algorithm is very efficient in locating the global minimum, while for short-ranged ones it is sometimes trapped into a local minimum funnel on a potential energy surface of large clusters. We have released an efficient, user-friendly, and free program "ABCluster" to realize the ABC algorithm. It is a black-box program for non-experts as well as experts and might become a useful tool for chemists to study clusters.

Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation

NASA Astrophysics Data System (ADS)

Schmitz, Gunnar; Christiansen, Ove

2018-06-01

We study how with means of Gaussian Process Regression (GPR) geometry optimizations, which rely on numerical gradients, can be accelerated. The GPR interpolates a local potential energy surface on which the structure is optimized. It is found to be efficient to combine results on a low computational level (HF or MP2) with the GPR-calculated gradient of the difference between the low level method and the target method, which is a variant of explicitly correlated Coupled Cluster Singles and Doubles with perturbative Triples correction CCSD(F12*)(T) in this study. Overall convergence is achieved if both the potential and the geometry are converged. Compared to numerical gradient-based algorithms, the number of required single point calculations is reduced. Although introducing an error due to the interpolation, the optimized structures are sufficiently close to the minimum of the target level of theory meaning that the reference and predicted minimum only vary energetically in the μEh regime.

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.

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

Sequence stratigraphy of the Monterey Formation, Santa Barbara County: Integration of physical, chemical, and biofacies data from outcrop and subsurface

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

Bohacs, K.M.

1990-05-01

Deep basinal rocks of the Monterey Formation can be allocated to different depositional environments based on an integration of bedding, facies stacking patterns, lithology, biofacies, and inorganic and organic chemistry. These rocks show evidence of systematic changes in depositional environments that can be related to eustatic sea level change and basin evolution. Even deep-basinal environments are affected by changing sea level through changes in circulation patterns and intensities nutrient budgets and dispersal patterns, and location and intensity of the oceanic oxygen minimum. The sequence-stratigraphic framework was constructed based on the physical expression of the outcrop strata and confirmed by typingmore » the outcrop sections to an integrated well-log/seismic grid through outcrop gamma-ray-spectral profiles. Interpretation of a sequence boundary was based on increased proportions of hemipelagic facies, evidence of increased bottom-energy levels above the boundary, and local erosion and relief on the surface. The proportion of shallower water and reworked dinoflagellates increased to a local maximum above the boundary, Downlap surfaces exhibited increased proportions of pelagic facies around the surface, evidence of decreased bottom-energy levels and terrigenous sedimentation rates, and little or no significant erosion on the surface. The proportion of deeper water dinoflagellates increased to a local maximum at or near the downlap surface; there was no evidence of reworked individuals. The detailed sequence-stratigraphic framework makes it possible to the rock properties to genetic processes for construction of predictive models.« less

Surface accuracy analysis and mathematical modeling of deployable large aperture elastic antenna reflectors

NASA Astrophysics Data System (ADS)

Coleman, Michael J.

One class of deployable large aperture antenna consists of thin light-weight parabolic reflectors. A reflector of this type is a deployable structure that consists of an inflatable elastic membrane that is supported about its perimeter by a set of elastic tendons and is subjected to a constant hydrostatic pressure. A design may not hold the parabolic shape to within a desired tolerance due to an elastic deformation of the surface, particularly near the rim. We can compute the equilibrium configuration of the reflector system using an optimization-based solution procedure that calculates the total system energy and determines a configuration of minimum energy. Analysis of the equilibrium configuration reveals the behavior of the reflector shape under various loading conditions. The pressure, film strain energy, tendon strain energy, and gravitational energy are all considered in this analysis. The surface accuracy of the antenna reflector is measured by an RMS calculation while the reflector phase error component of the efficiency is determined by computing the power density at boresight. Our error computation methods are tailored for the faceted surface of our model and they are more accurate for this particular problem than the commonly applied Ruze Equation. Previous analytical work on parabolic antennas focused on axisymmetric geometries and loads. Symmetric equilibria are not assumed in our analysis. In addition, this dissertation contains two principle original findings: (1) the typical supporting tendon system tends to flatten a parabolic reflector near its edge. We find that surface accuracy can be significantly improved by fixing the edge of the inflated reflector to a rigid structure; (2) for large membranes assembled from flat sheets of thin material, we demonstrate that the surface accuracy of the resulting inflated membrane reflector can be improved by altering the cutting pattern of the flat components. Our findings demonstrate that the proper choice of design parameters can increase the performance of inflatable antennas, opening up new antenna applications where higher resolution and greater sensitivity are desired. These include space applications involving high data rates and high bandwidths, such as lunar surface wireless local networks and orbiting relay satellites. A light-weight inflatable antenna is also an ideal component in aerostat, airship and free balloon systems that supports communication, surveillance and remote sensing applications.

Auger electron and characteristic energy loss spectra for electro-deposited americium-241

NASA Astrophysics Data System (ADS)

Varma, Matesh N.; Baum, John W.

1983-07-01

Auger electron energy spectra for electro-deposited americium-241 on platinum substrate were obtained using a cylindrical mirror analyzer. Characteristic energy loss spectra for this sample were also obtained at primary electron beam energies of 990 and 390 eV. From these measurements PI, PII, and PIII energy levels for americium-241 are determined. Auger electron energies are compared with theoretically calculated values. Minimum detectability under the present condition of sample preparation and equipment was estimated at approximately 1.2×10-8 g/cm2 or 3.9×10-8 Ci/cm2. Minimum detectability for plutonium-239 under similar conditions was estimated at about 7.2×10-10 Ci/cm2.

The effects of solvent on the conformation and the collective motions of protein: Normal mode analysis and molecular dynamics simulations of melittin in water and in vacuum

NASA Astrophysics Data System (ADS)

Kitao, Akio; Hirata, Fumio; Gō, Nobuhiro

1991-12-01

The effects of solvent on the conformation and dynamics of protein is studied by computer simulation. The dynamics is studied by focusing mainly on collective motions of the protein molecule. Three types of simulation, normal mode analysis, molecular dynamics in vacuum, and molecular dynamics in water are applied to melittin, the major component of bee venom. To define collective motions principal, component analysis as well as normal mode analysis has been carried out. The principal components with large fluctuation amplitudes have a very good correspondence with the low-frequency normal modes. Trajectories of the molecular dynamics simulation are projected onto the principal axes. From the projected motions time correlation functions are calculated. The results indicate that the very-low-frequency modes, whose frequencies are less than ≈ 50 cm -1, are overdamping in water with relaxation times roushly twice as long as the period of the oscillatory motion. Effective Langevin mode analysis is carried out by using the friction coefficient matrix determined from the velocity correlation function calculated from the molecular dynamics trajectory in water. This analysis reproduces the results of the simulation in water reasonably well. The presence of the solvent water is found also to affect the shape of the potential energy surface in such a way that it produces many local minima with low-energy barriers in between, the envelope of which is given by the surface in vacuum. Inter-minimum transitions endow the conformational dynamics of proteins in water another diffusive character, which already exists in the intra-minimum collective motions.

Simultaneous Wireless Power Transfer and Secure Multicasting in Cooperative Decode-and-Forward Relay Networks.

PubMed

Lee, Jong-Ho; Sohn, Illsoo; Kim, Yong-Hwa

2017-05-16

In this paper, we investigate simultaneous wireless power transfer and secure multicasting via cooperative decode-and-forward (DF) relays in the presence of multiple energy receivers and eavesdroppers. Two scenarios are considered under a total power budget: maximizing the minimum harvested energy among the energy receivers under a multicast secrecy rate constraint; and maximizing the multicast secrecy rate under a minimum harvested energy constraint. For both scenarios, we solve the transmit power allocation and relay beamformer design problems by using semidefinite relaxation and bisection technique. We present numerical results to analyze the energy harvesting and secure multicasting performances in cooperative DF relay networks.

Simultaneous Wireless Power Transfer and Secure Multicasting in Cooperative Decode-and-Forward Relay Networks

PubMed Central

Lee, Jong-Ho; Sohn, Illsoo; Kim, Yong-Hwa

2017-01-01

In this paper, we investigate simultaneous wireless power transfer and secure multicasting via cooperative decode-and-forward (DF) relays in the presence of multiple energy receivers and eavesdroppers. Two scenarios are considered under a total power budget: maximizing the minimum harvested energy among the energy receivers under a multicast secrecy rate constraint; and maximizing the multicast secrecy rate under a minimum harvested energy constraint. For both scenarios, we solve the transmit power allocation and relay beamformer design problems by using semidefinite relaxation and bisection technique. We present numerical results to analyze the energy harvesting and secure multicasting performances in cooperative DF relay networks. PMID:28509841

Feasibility of utilizing small diameter southern pine for biomass in the Virginia Coastal Plain

Treesearch

Nathan C. Hanzelka; M. Chad Bolding; Scott M. Barrett; Jay Sullivan

2016-01-01

New or retrofitted wood-fired energy plants have increased demand for woody biomass in the stateof Virginia. Loblolly pine (Pinus taeda) commonly serves as a feedstock for these energy plants. Pulpwood conventionally requires a minimum diameter of 4 inches diameter at breast height (DBH) for merchantability, whereas a minimum merchantable diameter...

The triaxiality and Coriolis effects on the fission barrier in isovolumic nuclei with mass number A = 256 based on multidimensional total Routhian surface calculations

NASA Astrophysics Data System (ADS)

Chai, Qing-Zhen; Zhao, Wei-Juan; Wang, Hua-Lei; Liu, Min-Liang; Xu, Fu-Rong

2018-05-01

The triaxiality and Coriolis effects on the first fission barrier in even-even nuclei with A=256 have been studied in terms of the approach of multidimensional total Routhian surface calculations. The present results are compared with available data and other theories, showing a good agreement. Based on the deformation energy or Routhian curves, the first fission barriers are analyzed, focusing on their shapes, heights, and evolution with rotation. It is found that, relative to the effect on the ground-state minimum, the saddle point, at least the first one, can be strongly affected by the triaxial deformation degree of freedom and Coriolis force. The evolution trends of the macroscopic and microscopic (shell and pairing) contributions as well as the triaxial fission barriers are briefly discussed.

30 CFR 77.805 - Cable couplers and connection boxes; minimum design requirements.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 30 Mineral Resources 1 2013-07-01 2013-07-01 false Cable couplers and connection boxes; minimum... WORK AREAS OF UNDERGROUND COAL MINES Surface High-Voltage Distribution § 77.805 Cable couplers and connection boxes; minimum design requirements. (a)(1) Couplers that are used in medium- or high-voltage power...

30 CFR 77.805 - Cable couplers and connection boxes; minimum design requirements.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 30 Mineral Resources 1 2014-07-01 2014-07-01 false Cable couplers and connection boxes; minimum... WORK AREAS OF UNDERGROUND COAL MINES Surface High-Voltage Distribution § 77.805 Cable couplers and connection boxes; minimum design requirements. (a)(1) Couplers that are used in medium- or high-voltage power...

30 CFR 77.805 - Cable couplers and connection boxes; minimum design requirements.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 30 Mineral Resources 1 2012-07-01 2012-07-01 false Cable couplers and connection boxes; minimum... WORK AREAS OF UNDERGROUND COAL MINES Surface High-Voltage Distribution § 77.805 Cable couplers and connection boxes; minimum design requirements. (a)(1) Couplers that are used in medium- or high-voltage power...

230Th/U dating of a late Pleistocene alluvial fan along the southern San Andreas fault

USGS Publications Warehouse

Fletcher, Kathryn E.K.; Sharp, Warren D.; Kendrick, Katherine J.; Behr, Whitney M.; Hudnut, Kenneth W.; Hanks, Thomas C.

2010-01-01

U-series dating of pedogenic carbonate-clast coatings provides a reliable, precise minimum age of 45.1 ± 0.6 ka (2σ) for the T2 geomorphic surface of the Biskra Palms alluvial fan, Coachella Valley, California. Concordant ages for multiple subsamples from individual carbonate coatings provide evidence that the 238U-234U-230Th system has remained closed since carbonate formation. The U-series minimum age is used to assess previously published 10Be exposure ages of cobbles and boulders. All but one cobble age and some boulder 10Be ages are younger than the U-series minimum age, indicating that surface cobbles and some boulders were partially shielded after deposition of the fan and have been subsequently exhumed by erosion of fine-grained matrix to expose them on the present fan surface. A comparison of U-series and 10Be ages indicates that the interval between final alluvial deposition on the T2 fan surface and accumulation of dateable carbonate is not well resolved at Biskra Palms; however, the “time lag” inherent to dating via U-series on pedogenic carbonate can be no larger than ∼10 k.y., the uncertainty of the 10Be-derived age of the T2 fan surface. Dating of the T2 fan surface via U-series on pedogenic carbonate (minimum age, 45.1 ± 0.6 ka) and 10Be on boulder-top samples using forward modeling (preferred age, 50 ± 5 ka) provides broadly consistent constraints on the age of the fan surface and helps to elucidate its postdepositional development.

230Th/U dating of a late pleistocene alluvial fan along the southern san andreas fault

USGS Publications Warehouse

Fletcher, K.E.K.; Sharp, W.D.; Kendrick, K.J.; Behr, W.M.; Hudnut, K.W.; Hanks, T.C.

2010-01-01

U-series dating of pedogenic carbonate-clast coatings provides a reliable, precise minimum age of 45.1 ?? 0.6 ka (2??) for the T2 geomorphic surface of the Biskra Palms alluvial fan, Coachella Valley, California. Concordant ages for multiple subsamples from individual carbonate coatings provide evidence that the 238U-234U-230Th system has remained closed since carbonate formation. The U-series minimum age is used to assess previously published 10Be exposure ages of cobbles and boulders. All but one cobble age and some boulder 10Be ages are younger than the U-series minimum age, indicating that surface cobbles and some boulders were partially shielded after deposition of the fan and have been subsequently exhumed by erosion of fine-grained matrix to expose them on the present fan surface. A comparison of U-series and 10Be ages indicates that the interval between final alluvial deposition on the T2 fan surface and accumulation of dateable carbonate is not well resolved at Biskra Palms; however, the "time lag" inherent to dating via U-series on pedogenic carbonate can be no larger than ~10 k.y., the uncertainty of the 10Be-derived age of the T2 fan surface. Dating of the T2 fan surface via U-series on pedogenic carbonate (minimum age, 45.1 ?? 0.6 ka) and 10Be on boulder-top samples using forward modeling (preferred age, 50 ?? 5 ka) provides broadly consistent constraints on the age of the fan surface and helps to elucidate its postdepositional development. ?? 2010 Geological Society of America.

The use of NOAA AVHRR data for assessment of the urban heat sland effect

USGS Publications Warehouse

Gallo, K.P.; McNab, A. L.; Karl, Thomas R.; Brown, Jesslyn F.; Hood, J. J.; Tarpley, J.D.

1993-01-01

A vegetation index and a radiative surface temperature were derived from satellite data acquired at approximately 1330 LST for each of 37 cities and for their respective nearby rural regions from 28 June through 8 August 1991. Urban–rural differences for the vegetation index and the surface temperatures were computed and then compared to observed urban–rural differences in minimum air temperatures. The purpose of these comparisons was to evaluate the use of satellite data to assess the influence of the urban environment on observed minimum air temperatures (the urban heat island effect). The temporal consistency of the data, from daily data to weekly, biweekly, and monthly intervals, was also evaluated. The satellite-derived normalized difference (ND) vegetation-index data, sampled over urban and rural regions composed of a variety of land surface environments, were linearly related to the difference in observed urban and rural minimum temperatures. The relationship between the ND index and observed differences in minimum temperature was improved when analyses were restricted by elevation differences between the sample locations and when biweekly or monthly intervals were utilized. The difference in the ND index between urban and rural regions appears to be an indicator of the difference in surface properties (evaporation and heat storage capacity) between the two environments that are responsible for differences in urban and rural minimum temperatures. The urban and rural differences in the ND index explain a greater amount of the variation observed in minimum temperature differences than past analyses that utilized urban population data. The use of satellite data may contribute to a globally consistent method for analysis of urban heat island bias.

Comparing the conformational behavior of a series of diastereomeric cyclic urea HIV-1 inhibitors using the low mode:monte carlo conformational search method.

PubMed

Parish, Carol A; Yarger, Matthew; Sinclair, Kent; Dure, Myrianne; Goldberg, Alla

2004-09-23

The conformational flexibility of a series of diastereomeric cyclic urea HIV-1 protease inhibitors has been examined using the Low Mode:Monte Carlo conformational search method. Force fields were validated by a comparison of the energetic ordering of the minimum energy structures on the AMBER/GBSA(water), OPLSAA/GBSA(water) and HF/6-311G/SCRF(water) surfaces. The energetic ordering of the minima on the OPLSAA /GBSA(water) surface was in better agreement with the quantum calculations than the ordering on the AMBER/GBSA(water) surface. An ensemble of low energy structures was generated using OPLSAA/GBSA(water) and used to compare the molecular shape and flexibility of each diastereomer to the experimentally determined binding affinities and crystal structures of closely related systems. The results indicate that diastereomeric solution-phase energetic stability, conformational rigidity and ability to adopt a chair conformation correlate strongly with experimental binding affinities. Rigid body docking suggests that all of the diastereomers adopt solution-phase conformations suitable for alignment with the HIV-1 protease; however, these results indicate that the binding affinities are dependent upon subtle differences in the P1/P1' and P2/P2' substituent orientations.

Sequence stratigraphy of the Monterey Formation, Santa Barbara County: Integration of physical, chemical, and biofacies data from outcrop and subsurface

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

Bohacs, K.M.

1991-02-01

Deep basinal rocks of the Monterey Formation can be allocated to different depositional environments based on an integration of bedding, stacking patterns of facies, lithology, biofacies, and inorganic and organic chemistry. These rocks show evidence of systematic changes in depositional environments that can be related to eustatic sea level changes and basin evolution. Even deep-basinal environments are affected by changing sea level through changes in circulation patterns and intensities, nutrient budgets and dispersal patterns, and location and intensity of the oceanic oxygen minimum. The sequence-stratigraphic framework was constructed based on the physical expression of the outcrop strata and confirmed bymore » typing the outcrop sections to an integrated will-log/seismic grid through outcrop gamma-ray spectral profiles. Interpretation of a sequence boundary was based on increased proportions of hemipelagic facies and evidence of increased bottom-energy levels above the boundary, and local erosion and relief on the surface. The proportion of shallower water and reworked dinoflagellates increased to a local maximum above the boundary. Downlap surfaces exhibited increased proportions of pelagic facies around the surface, a secular change in the dominant lithology across the surface, evidence of decreased bottom-energy levels and terrigenous sedimentation rates, and little or not significant erosion on the surface. The proportion of deeper water dinoflagellates increased to a local maximum at or near the downlap surface; there was no evidence of reworked individuals. The detailed sequence-stratigraphic framework makes it possible to tie rock properties to genetic processes for construction of predictive models.« less

Note on the directional properties of meter-scale gravity waves

NASA Astrophysics Data System (ADS)

Peureux, Charles; Benetazzo, Alvise; Ardhuin, Fabrice

2018-01-01

The directional distribution of the energy of young waves is bimodal for frequencies above twice the peak frequency; i.e., their directional distribution exhibits two peaks in different directions and a minimum between. Here we analyze in detail a typical case measured with a peak frequency fp = 0.18 Hz and a wind speed of 10.7 m s-1 using a stereo-video system. This technique allows for the separation of free waves from the spectrum of the sea-surface elevation. The latter indeed tend to reduce the contrast between the two peaks and the background. The directional distribution for a given wavenumber is nearly symmetric, with the angle distance between the two peaks growing with frequency, reaching 150° at 35 times the peak wavenumber kp and increasing up to 45 kp. When considering only free waves, the lobe ratio, the ratio of oblique peak energy density over energy in the wind direction, increases linearly with the non-dimensional wavenumber k/kp, up to a value of 6 at k/kp ≃ 22, and possibly more for shorter components. These observations extend to shorter components' previous measurements, and have important consequences for wave properties sensitive to the directional distribution, such as surface slopes, Stokes drift or microseism sources.

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.

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

PubMed

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

2015-04-10

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

Theoretical analysis of the time-resolved binary (e, 2e) binding energy spectra on three-body photodissociation of acetone at 195 nm

NASA Astrophysics Data System (ADS)

Yamazaki, M.; Nakayama, S.; Zhu, C. Y.; Takahashi, M.

2017-11-01

We report on theoretical progress in time-resolved (e, 2e) electron momentum spectroscopy of photodissociation dynamics of the deuterated acetone molecule at 195 nm. We have examined the predicted minimum energy reaction path to investigate whether associated (e, 2e) calculations meet the experimental results. A noticeable difference between the experiment and calculations has been found at around binding energy of 10 eV, suggesting that the observed difference may originate, at least partly, in ever-unconsidered non-minimum energy paths.

Minimum energy efficiency standards for appliances: Old and new economic rationales

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

Houde, Sebastien; Spurlock, C. Anna

In this study, we revisit Hausman and Joskow (1982)'s economic rationales for appliance minimum energy efficiency standards. In addition to the four market failures they argued could justify appliance standards--energy prices below marginal social cost, consumers underestimating energy prices, consumer discount rates above social discount rates, or principal agent problems--we discuss two additional market failures that are relevant and potentially economically important in this context: market power and innovation market failures. We highlight puzzles uncovered by recent empirical results, and suggest directions future research should take to better understand the normative implications of appliance standards.

Minimum energy efficiency standards for appliances: Old and new economic rationales

DOE PAGES

Houde, Sebastien; Spurlock, C. Anna

2016-09-01

In this study, we revisit Hausman and Joskow (1982)'s economic rationales for appliance minimum energy efficiency standards. In addition to the four market failures they argued could justify appliance standards--energy prices below marginal social cost, consumers underestimating energy prices, consumer discount rates above social discount rates, or principal agent problems--we discuss two additional market failures that are relevant and potentially economically important in this context: market power and innovation market failures. We highlight puzzles uncovered by recent empirical results, and suggest directions future research should take to better understand the normative implications of appliance standards.

Computing Trimmed, Mean-Camber Surfaces At Minimum Drag

NASA Technical Reports Server (NTRS)

Lamar, John E.; Hodges, William T.

1995-01-01

VLMD computer program determines subsonic mean-camber surfaces of trimmed noncoplanar planforms with minimum vortex drag at specified lift coefficient. Up to two planforms designed together. Method used that of subsonic vortex lattice method of chord loading specification, ranging from rectangular to triangular, left specified by user. Program versatile and applied to isolated wings, wing/canard configurations, tandem wing, and wing/-winglet configuration. Written in FORTRAN.

30 CFR 18.24 - Electrical clearances.

Code of Federal Regulations, 2011 CFR

2011-07-01

... Requirements § 18.24 Electrical clearances. Minimum clearances between uninsulated electrical conductor surfaces, or between uninsulated conductor surfaces and grounded metal surfaces, within the enclosure shall...

30 CFR 18.24 - Electrical clearances.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Requirements § 18.24 Electrical clearances. Minimum clearances between uninsulated electrical conductor surfaces, or between uninsulated conductor surfaces and grounded metal surfaces, within the enclosure shall...

Hydraulic geometry of river cross sections; theory of minimum variance

USGS Publications Warehouse

Williams, Garnett P.

1978-01-01

This study deals with the rates at which mean velocity, mean depth, and water-surface width increase with water discharge at a cross section on an alluvial stream. Such relations often follow power laws, the exponents in which are called hydraulic exponents. The Langbein (1964) minimum-variance theory is examined in regard to its validity and its ability to predict observed hydraulic exponents. The variables used with the theory were velocity, depth, width, bed shear stress, friction factor, slope (energy gradient), and stream power. Slope is often constant, in which case only velocity, depth, width, shear and friction factor need be considered. The theory was tested against a wide range of field data from various geographic areas of the United States. The original theory was intended to produce only the average hydraulic exponents for a group of cross sections in a similar type of geologic or hydraulic environment. The theory does predict these average exponents with a reasonable degree of accuracy. An attempt to forecast the exponents at any selected cross section was moderately successful. Empirical equations are more accurate than the minimum variance, Gauckler-Manning, or Chezy methods. Predictions of the exponent of width are most reliable, the exponent of depth fair, and the exponent of mean velocity poor. (Woodard-USGS)

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

Mishra, P.; Purdue University, West Lafayette, Indiana 47907; Verma, K.

Borazine is isoelectronic with benzene and is popularly referred to as inorganic benzene. The study of non-covalent interactions with borazine and comparison with its organic counterpart promises to show interesting similarities and differences. The motivation of the present study of the borazine-water interaction, for the first time, stems from such interesting possibilities. Hydrogen-bonded complexes of borazine and water were studied using matrix isolation infrared spectroscopy and quantum chemical calculations. Computations were performed at M06-2X and MP2 levels of theory using 6-311++G(d,p) and aug-cc-pVDZ basis sets. At both the levels of theory, the complex involving an N–H⋯O interaction, where the N–Hmore » of borazine serves as the proton donor to the oxygen of water was found to be the global minimum, in contrast to the benzene-water system, which showed an H–π interaction. The experimentally observed infrared spectra of the complexes corroborated well with our computations for the complex corresponding to the global minimum. In addition to the global minimum, our computations also located two local minima on the borazine-water potential energy surface. Of the two local minima, one corresponded to a structure where the water was the proton donor to the nitrogen of borazine, approaching the borazine ring from above the plane of the ring; a structure that resembled the global minimum in the benzene-water H–π complex. The second local minimum corresponded to an interaction of the oxygen of water with the boron of borazine, which can be termed as the boron bond. Clearly the borazine-water system presents a richer landscape than the benzene-water system.« less

Surface-induced magnetism of the solids with impurities and vacancies

NASA Astrophysics Data System (ADS)

Morozovska, A. N.; Eliseev, E. A.; Glinchuk, M. D.; Blinc, R.

2011-04-01

Using the quantum-mechanical approach combined with the image charge method we calculated the lowest energy levels of the impurities and neutral vacancies with two electrons or holes located in the vicinity of flat surface of different solids. Unexpectedly we obtained that the magnetic triplet state is the ground state of the impurities and neutral vacancies in the vicinity of surface, while the nonmagnetic singlet is the ground state in the bulk, for e.g. He atom, Li+, Be++ ions, etc. The energy difference between the lowest triplet and singlet states strongly depends on the electron (hole) effective mass μ, dielectric permittivity of the solid ε2 and the distance from the surface z0. For z0=0 and defect charge ∣Z∣=2 the energy difference is more than several hundreds of Kelvins at μ=(0.5-1)me and ε2=2-10, more than several tens of Kelvins at μ=(0.1-0.2)me and ε2=5-10, and not more than several Kelvins at μ<0.1me and ε2>15 (me is the mass of a free electron). Pair interaction of the identical surface defects (two doubly charged impurities or vacancies with two electrons or holes) reveals the ferromagnetic spin state with the maximal exchange energy at the definite distance between the defects (∼5-25 nm). We estimated the critical concentration of surface defects and transition temperature of ferromagnetic long-range order appearance in the framework of percolation and mean field theories, and RKKY approach for semiconductors like ZnO. We obtained that the nonmagnetic singlet state is the lowest one for a molecule with two electrons formed by a pair of identical surface impurities (like surface hydrogen), while its next state with deep enough negative energy minimum is the magnetic triplet. The metastable magnetic triplet state appeared for such molecule at the surface indicates the possibility of metastable ortho-states of the hydrogen-like molecules, while they are absent in the bulk of material. The two series of spectral lines are expected due to the coexistence of ortho- and para-states of the molecules at the surface. We hope that obtained results could provide an alternative mechanism of the room temperature ferromagnetism observed in TiO2, HfO2, and In2O3 thin films with contribution of the oxygen vacancies. We expect that both anion and cation vacancies near the flat surface act as magnetic defects because of their triplet ground state and Hund's rule. The theoretical forecasts are waiting for experimental justification allowing for the number of the defects in the vicinity of surface is much larger than in the bulk of as-grown samples.

Effect of alcohol on the structure of cytochrome C: FCS and molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Amin, Md. Asif; Halder, Ritaban; Ghosh, Catherine; Jana, Biman; Bhattacharyya, Kankan

2016-12-01

Effect of ethanol on the size and structure of a protein cytochrome C (Cyt C) is investigated using fluorescence correlation spectroscopy (FCS) and molecular dynamics (MD) simulations. For FCS studies, Cyt C is covalently labeled with a fluorescent probe, alexa 488. FCS studies indicate that on addition of ethanol, the size of the protein varies non-monotonically. The size of Cyt C increases (i.e., the protein unfolds) on addition of alcohol (ethanol) up to a mole fraction of 0.2 (44.75% v/v) and decreases at higher alcohol concentration. In order to provide a molecular origin of this structural transition, we explore the conformational free energy landscape of Cyt C as a function of radius of gyration (Rg) at different compositions of water-ethanol binary mixture using MD simulations. Cyt C exhibits a minimum at Rg ˜ 13 Å in bulk water (0% alcohol). Upon increasing ethanol concentration, a second minimum appears in the free energy surface with gradually larger Rg up to χEtOH ˜ 0.2 (44.75% v/v). This suggests gradual unfolding of the protein. At a higher concentration of alcohol (χEtOH > 0.2), the minimum at large Rg vanishes, indicating compaction. Analysis of the contact map and the solvent organization around protein indicates a preferential solvation of the hydrophobic residues by ethanol up to χEtOH = 0.2 (44.75% v/v) and this causes the gradual unfolding of the protein. At high concentration (χEtOH = 0.3 (58% v/v)), due to structural organization in bulk water-ethanol binary mixture, the extent of preferential solvation by ethanol decreases. This causes a structural transition of Cyt C towards a more compact state.

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

NASA Astrophysics Data System (ADS)

Fyodorov, Yan V.; Le Doussal, Pierre

2014-01-01

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

Atomistic modeling of dropwise condensation

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

Sikarwar, B. S., E-mail: bssikarwar@amity.edu; Singh, P. L.; Muralidhar, K.

The basic aim of the atomistic modeling of condensation of water is to determine the size of the stable cluster and connect phenomena occurring at atomic scale to the macroscale. In this paper, a population balance model is described in terms of the rate equations to obtain the number density distribution of the resulting clusters. The residence time is taken to be large enough so that sufficient time is available for all the adatoms existing in vapor-phase to loose their latent heat and get condensed. The simulation assumes clusters of a given size to be formed from clusters of smallermore » sizes, but not by the disintegration of the larger clusters. The largest stable cluster size in the number density distribution is taken to be representative of the minimum drop radius formed in a dropwise condensation process. A numerical confirmation of this result against predictions based on a thermodynamic model has been obtained. Results show that the number density distribution is sensitive to the surface diffusion coefficient and the rate of vapor flux impinging on the substrate. The minimum drop radius increases with the diffusion coefficient and the impinging vapor flux; however, the dependence is weak. The minimum drop radius predicted from thermodynamic considerations matches the prediction of the cluster model, though the former does not take into account the effect of the surface properties on the nucleation phenomena. For a chemically passive surface, the diffusion coefficient and the residence time are dependent on the surface texture via the coefficient of friction. Thus, physical texturing provides a means of changing, within limits, the minimum drop radius. The study reveals that surface texturing at the scale of the minimum drop radius does not provide controllability of the macro-scale dropwise condensation at large timescales when a dynamic steady-state is reached.« less

Design for minimum energy in interstellar communication

NASA Astrophysics Data System (ADS)

Messerschmitt, David G.

2015-02-01

Microwave digital communication at interstellar distances is the foundation of extraterrestrial civilization (SETI and METI) communication of information-bearing signals. Large distances demand large transmitted power and/or large antennas, while the propagation is transparent over a wide bandwidth. Recognizing a fundamental tradeoff, reduced energy delivered to the receiver at the expense of wide bandwidth (the opposite of terrestrial objectives) is advantageous. Wide bandwidth also results in simpler design and implementation, allowing circumvention of dispersion and scattering arising in the interstellar medium and motion effects and obviating any related processing. The minimum energy delivered to the receiver per bit of information is determined by cosmic microwave background alone. By mapping a single bit onto a carrier burst, the Morse code invented for the telegraph in 1836 comes closer to this minimum energy than approaches used in modern terrestrial radio. Rather than the terrestrial approach of adding phases and amplitudes increases information capacity while minimizing bandwidth, adding multiple time-frequency locations for carrier bursts increases capacity while minimizing energy per information bit. The resulting location code is simple and yet can approach the minimum energy as bandwidth is expanded. It is consistent with easy discovery, since carrier bursts are energetic and straightforward modifications to post-detection pattern recognition can identify burst patterns. Time and frequency coherence constraints leading to simple signal discovery are addressed, and observations of the interstellar medium by transmitter and receiver constrain the burst parameters and limit the search scope.

Geometry and surface controlled formation of nanoparticle helical ribbons

NASA Astrophysics Data System (ADS)

Pham, Jonathan; Lawrence, Jimmy; Lee, Dong; Grason, Gregory; Emrick, Todd; Crosby, Alfred

2013-03-01

Helical structures are interesting because of their space efficiency, mechanical tunability and everyday uses in both the synthetic and natural world. In general, the mechanisms governing helix formation are limited to bilayer material systems and chiral molecular structures. However, in a special range of dimensions where surface energy dominates (i.e. high surface to volume ratio), geometry rather than specific materials can drive helical formation of thin asymmetric ribbons. In an evaporative assembly technique called flow coating, based from the commonly observed coffee ring effect, we create nanoparticle ribbons possessing non-rectangular nanoscale cross-sections. When released into a liquid medium of water, interfacial tension between the asymmetric ribbon and water balances with the elastic cost of bending to form helices with a preferred radius of curvature and a minimum pitch. We demonstrate that this is a universal mechanism that can be used with a wide range of materials, such as quantum dots, metallic nanoparticles, or polymers. Nanoparticle helical ribbons display excellent structural integrity with spring-like characteristics and can be extended high strains.

Design and test of three active flutter suppression controllers

NASA Technical Reports Server (NTRS)

Christhilf, David M.; Waszak, Martin R.; Adams, William M.; Srinathkumar, S.; Mukhopadhyay, Vivek

1991-01-01

Three flutter suppression control law design techniques are presented. Each uses multiple control surfaces and/or sensors. The first uses linear combinations of several accelerometer signals together with dynamic compensation to synthesize the modal rate of the critical mode for feedback to distributed control surfaces. The second uses traditional tools (pole/zero loci and Nyquist diagrams) to develop a good understanding of the flutter mechanism and produce a controller with minimal complexity and good robustness to plant uncertainty. The third starts with a minimum energy Linear Quadratic Gaussian controller, applies controller order reduction, and then modifies weight and noise covariance matrices to improve multi-variable robustness. The resulting designs were implemented digitally and tested subsonically on the Active Flexible Wing (AFW) wind tunnel model. Test results presented here include plant characteristics, maximum attained closed-loop dynamic pressure, and Root Mean Square control surface activity. A key result is that simultaneous symmetric and antisymmetric flutter suppression was achieved by the second control law, with a 24 percent increase in attainable dynamic pressure.

A Study of the Southern Ocean: Mean State, Eddy Genesis & Demise, and Energy Pathways

NASA Astrophysics Data System (ADS)

Zajaczkovski, Uriel

The Southern Ocean (SO), due to its deep penetrating jets and eddies, is well-suited for studies that combine surface and sub-surface data. This thesis explores the use of Argo profiles and sea surface height ( SSH) altimeter data from a statistical point of view. A linear regression analysis of SSH and hydrographic data reveals that the altimeter can explain, on average, about 35% of the variance contained in the hydrographic fields and more than 95% if estimated locally. Correlation maxima are found at mid-depth, where dynamics are dominated by geostrophy. Near the surface, diabatic processes are significant, and the variance explained by the altimeter is lower. Since SSH variability is associated with eddies, the regression of SSH with temperature (T) and salinity (S) shows the relative importance of S vs T in controlling density anomalies. The AAIW salinity minimum separates two distinct regions; above the minimum density changes are dominated by T, while below the minimum S dominates over T. The regression analysis provides a method to remove eddy variability, effectively reducing the variance of the hydrographic fields. We use satellite altimetry and output from an assimilating numerical model to show that the SO has two distinct eddy motion regimes. North and south of the Antarctic Circumpolar Current (ACC), eddies propagate westward with a mean meridional drift directed poleward for cyclonic eddies (CEs) and equatorward for anticyclonic eddies (AEs). Eddies formed within the boundaries of the ACC have an effective eastward propagation with respect to the mean deep ACC flow, and the mean meridional drift is reversed, with warm-core AEs propagating poleward and cold-core CEs propagating equatorward. This circulation pattern drives downgradient eddy heat transport, which could potentially transport a significant fraction (24 to 60 x 1013 W) of the net poleward ACC eddy heat flux. We show that the generation of relatively large amplitude eddies is not a ubiquitous feature of the SO but rather a phenomenon that is constrained to five isolated, well-defined "hotspots". These hotspots are located downstream of major topographic features, with their boundaries closely following f/H contours. Eddies generated in these locations show no evidence of a bias in polarity and decay within the boundaries of the generation area. Eddies tend to disperse along f/H contours rather than following lines of latitude. We found enhanced values of both buoyancy (BP) and shear production (SP) inside the hotspots, with BP one order of magnitude larger than SP. This is consistent with baroclinic instability being the main mechanism of eddy generation. The mean potential density field estimated from Argo floats shows that inside the hotspots, isopycnal slopes are steep, indicating availability of potential energy. The hotspots identified in this thesis overlap with previously identified regions of standing meanders. We provide evidence that hotspot locations can be explained by the combined effect of topography, standing meanders that enhance baroclinic instability, and availability of potential energy to generate eddies via baroclinic instabilities.

Lighting Condition Analysis for Mars Moon Phobos

NASA Technical Reports Server (NTRS)

Li, Zu Qun; Crues, Edwin Z.; Bielski, Paul; De Carufel, Guy

2016-01-01

A manned mission to Phobos may be an important precursor and catalyst for the human exploration of Mars, as it will fully demonstrate the technologies for a successful Mars mission. A comprehensive understanding of Phobos' environment such as lighting condition and gravitational acceleration are essential to the mission success. The lighting condition is one of many critical factors for landing zone selection, vehicle power subsystem design, and surface mobility vehicle path planning. Due to the orbital characteristic of Phobos, the lighting condition will change dramatically from one Martian season to another. This study uses high fidelity computer simulation to investigate the lighting conditions, specifically the solar radiation flux over the surface, on Phobos. Ephemeris data from the Jet Propulsion Laboratory (JPL) DE405 model was used to model the state of the Sun, the Earth, and Mars. An occultation model was developed to simulate Phobos' self-shadowing and its solar eclipses by Mars. The propagated Phobos' state was compared with data from JPL's Horizon system to ensure the accuracy of the result. Results for Phobos lighting condition over one Martian year are presented in this paper, which include length of solar eclipse, average solar radiation intensity, surface exposure time, total maximum solar energy, and total surface solar energy (constrained by incident angle). The results show that Phobos' solar eclipse time changes throughout the Martian year with the maximum eclipse time occurring during the Martian spring and fall equinox and no solar eclipse during the Martian summer and winter solstice. Solar radiation intensity is close to minimum at the summer solstice and close to maximum at the winter solstice. Total surface exposure time is longer near the north pole and around the anti- Mars point. Total maximum solar energy is larger around the anti-Mars point. Total surface solar energy is higher around the anti-Mars point near the equator. The results from this study and others like it will be important in determining landing site selection, vehicle system design and mission operations for the human exploration of Phobos and subsequently Mars.

The effect of Pd ensemble structure on the O2 dissociation and CO oxidation mechanisms on Au—Pd(100) surface alloys

NASA Astrophysics Data System (ADS)

Oǧuz, Ismail-Can; Mineva, Tzonka; Guesmi, Hazar

2018-01-01

The reactivity of various Pd ensembles on the Au—Pd(100) alloy catalyst toward CO oxidation was investigated by using density functional theory (DFT). This study was prompted by the search for efficient catalysts operating at low temperature for the CO oxidation reaction that is of primary environmental importance. To this aim, we considered Pd modified Au(100) surfaces including Pd monomers, Pd dimers, second neighboring Pd atoms, and Pd chains in a comparative study of the minimum energy reaction pathways. The effect of dispersion interactions was included in the calculations of the O2 dissociation reaction pathway by using the DFT-D3 scheme. The addition of the dispersion interaction strongly improves the adsorption ability of O2 on the Au—Pd surface but does not affect the activation energy barriers of the Transitions States (TSs). As for O2 to dissociate, it is imperative that the TS has lower activation energy than the O2 desorption energy. DFT-D3 is found to favor, in some cases, O2 dissociation on configurations being identified from uncorrected DFT calculations as inactive. This is the case of the second neighboring Pd configuration for which uncorrected DFT predicts positive Gibbs free energy (ΔG) of the O2 adsorption, therefore an endergonic reaction. With the addition of D3 correction, ΔG becomes negative that reveals a spontaneous O2 adsorption. Among the investigated Au—Pd (100) ensembles, the Pd chain dissociates most easily O2 and highly stabilizes the dissociated O atoms; however, it has an inferior reactivity toward CO oxidation and CO2 formation. Indeed, CO strongly adsorbs on the palladium bridge sites and therefore poisoning the surface Pd chain. By contrast, the second neighboring Pd configuration that shows somewhat lower ability to dissociate O2 turns out to be more reactive in the CO2 formation step. These results evidence the complex effect of Pd ensembles on the CO oxidation reaction. Associative CO oxidation proceeds with high energy barriers on all the considered Pd ensembles and should be excluded, in agreement with experimental observations.

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

PubMed

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

2010-08-10

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

Structural and electronic properties of graphene nanoflakes on Au(111) and Ag(111)

PubMed Central

Tesch, Julia; Leicht, Philipp; Blumenschein, Felix; Gragnaniello, Luca; Fonin, Mikhail; Marsoner Steinkasserer, Lukas Eugen; Paulus, Beate; Voloshina, Elena; Dedkov, Yuriy

2016-01-01

We investigate the electronic properties of graphene nanoflakes on Ag(111) and Au(111) surfaces by means of scanning tunneling microscopy and spectroscopy as well as density functional theory calculations. Quasiparticle interference mapping allows for the clear distinction of substrate-derived contributions in scattering and those originating from graphene nanoflakes. Our analysis shows that the parabolic dispersion of Au(111) and Ag(111) surface states remains unchanged with the band minimum shifted to higher energies for the regions of the metal surface covered by graphene, reflecting a rather weak interaction between graphene and the metal surface. The analysis of graphene-related scattering on single nanoflakes yields a linear dispersion relation E(k), with a slight p-doping for graphene/Au(111) and a larger n-doping for graphene/Ag(111). The obtained experimental data (doping level, band dispersions around EF, and Fermi velocity) are very well reproduced within DFT-D2/D3 approaches, which provide a detailed insight into the site-specific interaction between graphene and the underlying substrate. PMID:27002297

Solar-Cycle Variability of Magnetosheath Fluctuations at Earth and Venus

NASA Astrophysics Data System (ADS)

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

2014-12-01

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

Modeling the contributions of global air temperature, synoptic-scale phenomena and soil moisture to near-surface static energy variability using artificial neural networks

NASA Astrophysics Data System (ADS)

Pryor, Sara C.; Sullivan, Ryan C.; Schoof, Justin T.

2017-12-01

The static energy content of the atmosphere is increasing on a global scale, but exhibits important subglobal and subregional scales of variability and is a useful parameter for integrating the net effect of changes in the partitioning of energy at the surface and for improving understanding of the causes of so-called warming holes (i.e., locations with decreasing daily maximum air temperatures (T) or increasing trends of lower magnitude than the global mean). Further, measures of the static energy content (herein the equivalent potential temperature, θe) are more strongly linked to excess human mortality and morbidity than air temperature alone, and have great relevance in understanding causes of past heat-related excess mortality and making projections of possible future events that are likely to be associated with negative human health and economic consequences. New nonlinear statistical models for summertime daily maximum and minimum θe are developed and used to advance understanding of drivers of historical change and variability over the eastern USA. The predictor variables are an index of the daily global mean temperature, daily indices of the synoptic-scale meteorology derived from T and specific humidity (Q) at 850 and 500 hPa geopotential heights (Z), and spatiotemporally averaged soil moisture (SM). SM is particularly important in determining the magnitude of θe over regions that have previously been identified as exhibiting warming holes, confirming the key importance of SM in dictating the partitioning of net radiation into sensible and latent heat and dictating trends in near-surface T and θe. Consistent with our a priori expectations, models built using artificial neural networks (ANNs) out-perform linear models that do not permit interaction of the predictor variables (global T, synoptic-scale meteorological conditions and SM). This is particularly marked in regions with high variability in minimum and maximum θe, where more complex models built using ANN with multiple hidden layers are better able to capture the day-to-day variability in θe and the occurrence of extreme maximum θe. Over the entire domain, the ANN with three hidden layers exhibits high accuracy in predicting maximum θe > 347 K. The median hit rate for maximum θe > 347 K is > 0.60, while the median false alarm rate is ≈ 0.08.

Using magnetic charge to understand soft-magnetic materials

NASA Astrophysics Data System (ADS)

Arrott, Anthony S.; Templeton, Terry L.

2018-04-01

This is an overview of what the Landau-Lifshitz-Gilbert equations are doing in soft-magnetic materials with dimensions large compared to the exchange length. The surface magnetic charges try to cancel applied magnetic fields inside the soft magnetic material. The exchange energy tries to reach a minimum while meeting the boundary conditions set by the magnetic charges by using magnetization patterns that have a curl but no divergence. It can almost do this, but it still pays to add some divergence to further lower the exchange energy. There are then both positively and negatively charged regions in the bulk. The unlike charges attract one another, but do not annihilate because they are paid for by the reduction in exchange energy. The micromagnetics of soft magnetic materials is about how those charges rearrange themselves. The topology of magnetic charge distributions presents challenges for mathematicians. No one guessed that they like to form helical patterns of extended multiples of charge density.

bcc-to-hcp transformation pathways for iron versus hydrostatic pressure: Coupled shuffle and shear modes

NASA Astrophysics Data System (ADS)

Liu, J. B.; Johnson, D. D.

2009-04-01

Using density-functional theory, we calculate the potential-energy surface (PES), minimum-energy pathway (MEP), and transition state (TS) versus hydrostatic pressure σhyd for the reconstructive transformation in Fe from body-centered cubic (bcc) to hexagonal closed-packed (hcp). At fixed σhyd , the PES is described by coupled shear (γ) and shuffle (η) modes and is determined from structurally minimized hcp-bcc energy differences at a set of (η,γ) . We fit the PES using symmetry-adapted polynomials, permitting the MEP to be found analytically. The MEP is continuous and fully explains the transformation and its associated magnetization and volume discontinuity at TS. We show that σhyd (while not able to induce shear) dramatically alters the MEP to drive reconstruction by a shuffle-only mode at ≤30GPa , as observed. Finally, we relate our polynomial-based results to Landau and nudge-elastic-band approaches and show they yield incorrect MEP in general.

Final Technical Report: Vibrational Spectroscopy of Transient Combustion Intermediates Trapped in Helium Nanodroplets

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

Douberly, Gary Elliott

The objective of our experimental research program is to isolate and stabilize transient intermediates and products of prototype combustion reactions. This will be accomplished by Helium Nanodroplet Isolation, a novel technique where liquid helium droplets freeze out high energy metastable configurations of a reacting system, permitting infrared spectroscopic characterizations of products and intermediates that result from hydrocarbon radical reactions with molecular oxygen and other small molecules relevant to combustion environments. The low temperature (0.4 K) and rapid cooling associated with He droplets provides a perfectly suited medium to isolate and probe a broad range of molecular radical and carbene systemsmore » important to combustion chemistry. The sequential addition of molecular species to He droplets often leads to the stabilization of high-energy, metastable cluster configurations that represent regions of the potential energy surface far from the global minimum. Single and double resonance IR laser spectroscopy techniques, along with Stark and Zeeman capabilities, are being used to probe the structural and dynamical properties of these systems.« less

Vibrational spectroscopic and structural investigations on fullerene: A DFT approach

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

Christy, P. Anto; Premkumar, S.; Asath, R. Mohamed

2016-05-06

The molecular structure of fullerene (C{sub 60}) molecule was optimized by the DFT/B3LYP method with 6-31G and 6-31G(d,p) basis sets using Gaussian 09 program. The vibrational frequencies were calculated for the optimized molecular structure of the molecule. The calculated vibrational frequencies confirm that the molecular structure of the molecule was located at the minimum energy potential energy surface. The calculated vibrational frequencies were assigned on the basis of functional group analysis and also confirmed using the GaussView 05 software. The frontier molecular orbitals analysis was carried out. The FMOs related molecular properties were predicted. The higher ionization potential, higher electronmore » affinity, higher softness, lower band gap energy and lower hardness values were obtained, which confirm that the fullerene molecule has a higher molecular reactivity. The Mulliken atomic charge distribution of the molecule was also calculated. Hence, these results play an important role due to its potential applications as drug delivery devices.« less

Minimum trim drag design for interfering lifting surfaces using vortex-lattice methodology

NASA Technical Reports Server (NTRS)

Lamar, J. E.

1976-01-01

A new method has been developed by which the mean camber surface can be determined for trimmed noncoplanar planforms with minimum vortex drag under subsonic conditions. The method uses a vortex lattice and overcomes previous difficulties with chord loading specification; it uses a Trefftz plane analysis to determine the optimum span loading for minimum drag, then solves for the mean camber surface of the wing which will provide the required loading. Pitching-moment or root-bending-moment constraints can be employed as well at the design lift coefficient. Sensitivity studies of vortex-lattice arrangement have been made with this method and are presented. Comparisons with other theories show generally good agreement. The versatility of the method is demonstrated by applying it to (1) isolated wings, (2) wing-canard configurations, (3) a tandem wing, and (4) a wing-winglet configuration.

Crista egregia: a geometrical model of the crista ampullaris, a sensory surface that detects head rotations.

PubMed

Marianelli, Prisca; Berthoz, Alain; Bennequin, Daniel

2015-02-01

The crista ampullaris is the epithelium at the end of the semicircular canals in the inner ear of vertebrates, which contains the sensory cells involved in the transduction of the rotational head movements into neuronal activity. The crista surface has the form of a saddle, or a pair of saddles separated by a crux, depending on the species and the canal considered. In birds, it was described as a catenoid by Landolt et al. (J Comp Neurol 159(2):257-287, doi: 10.1002/cne.901590207 , 1972). In the present work, we establish that this particular form results from principles of invariance maximization and energy minimization. The formulation of the invariance principle was inspired by Takumida (Biol Sci Space 15(4):356-358, 2001). More precisely, we suppose that in functional conditions, the equations of linear elasticity are valid, and we assume that in a certain domain of the cupula, in proximity of the crista surface, (1) the stress tensor of the deformed cupula is invariant under the gradient of the pressure, (2) the dissipation of energy is minimum. Then, we deduce that in this domain the crista surface is a minimal surface and that it must be either a planar, or helicoidal Scherk surface, or a piece of catenoid, which is the unique minimal surface of revolution. If we add the hypothesis that the direction of invariance of the stress tensor is unique and that a bilateral symmetry of the crista exists, only the catenoid subsists. This finding has important consequences for further functional modeling of the role of the vestibular system in head motion detection and spatial orientation.

Relating Radiative Fluxes on Arctic Sea Ice Area Using Arctic Observation and Reanalysis Integrated System (ArORIS)

NASA Astrophysics Data System (ADS)

Sledd, A.; L'Ecuyer, T. S.

2017-12-01

With Arctic sea ice declining rapidly and Arctic temperatures rising faster than the rest of the globe, a better understanding of the Arctic climate, and ice cover-radiation feedbacks in particular, is needed. Here we present the Arctic Observation and Reanalysis Integrated System (ArORIS), a dataset of integrated products to facilitate studying the Arctic using satellite, reanalysis, and in-situ datasets. The data include cloud properties, radiative fluxes, aerosols, meteorology, precipitation, and surface properties, to name just a few. Each dataset has uniform grid-spacing, time-averaging and naming conventions for ease of use between products. One intended use of ArORIS is to assess Arctic radiation and moisture budgets. Following that goal, we use observations from ArORIS - CERES-EBAF radiative fluxes and NSIDC sea ice fraction and area to quantify relationships between the Arctic energy balance and surface properties. We find a discernable difference between energy budgets for years with high and low September sea ice areas. Surface fluxes are especially responsive to the September sea ice minimum in months both leading up to September and the months following. In particular, longwave fluxes at the surface show increased sensitivity in the months preceding September. Using a single-layer model of solar radiation we also investigate the individual responses of surface and planetary albedos to changes in sea ice area. By partitioning the planetary albedo into surface and atmospheric contributions, we find that the atmospheric contribution to planetary albedo is less sensitive to changes in sea ice area than the surface contribution. Further comparisons between observations and reanalyses can be made using the available datasets in ArORIS.