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DOE OSTI2025

Mechanistic study of a CO-free pathway in the methanol oxidation reaction over oxygen vacancies in NiOOH

The methanol oxidation reaction is a key reaction in direct methanol fuel cells. Prior research indicates that if oxygen vacancies in NiOOH serve as the active sites, the methanol oxidation mainly proceeds through the formate-involving pathway, which is a CO-free pathway, distinct from the conventional path over transition metal catalysts, though the fundamental reason for this suppressed CO formation is unclear. Herein, we report density functional theory calculations, through which we uncover the underlying reasons for this alternate path of methanol oxidation over the oxygen vacancies in NiOOH. We find that the existence of oxygen vacancies in NiOOH affects the adsorption configuration of adsorbates and that the interfacial charge transfer is minimal for CHO and CO intermediates. In addition, CHO, a key intermediate to form CO, adsorbs at the oxygen vacancy through the oxygen atom, leading to low stability due to the incomplete valence saturation of the carbon atom. This weak electronic interaction and instability effectively inhibit CHO formation and, consequently, CO formation. These insights provide valuable guidance for the development of efficient and CO-tolerant catalysts for methanol oxidation.

Ho, Thy [University of Oklahoma, Norman, OK (Unite↗

DOE OSTI2025

Decay of skeins of dislocations in cholesterics: rewiring Conway's tangles into necklaces of bangles

Knotted and linked skeins of vortices and disclinations generated, respectively, by symmetry-breaking normal → superfluid and isotropic → nematic phase transitions are known to untie, by rewiring of their crossings, into independent unknots that finally shrink and collapse until the defect-free ground state is reached. We demonstrate that the decay of skeins of dislocations, generated by the isotropic → cholesteric phase transition within a cylinder/cylinder gap, leads to stable necklace-like states made of numerous minimal loops, called bangles, tethered to kinks of much larger loops called cargo. We analyze the topological decay of skeins of dislocations in terms of the Conway–Kauffman theory of knots, showing that the necklace state results from rewiring of crossings triggered by collisions of tangles with their numerator closure. We point out that, in general, for symmetry reasons, kinks on edge dislocations are chiral. Their handedness, right or left, directly depends on the sign of kinks on which they are localized. In cholesterics with intrinsic chirality, the energy of kinks bearing bangles depends on their handedness. For this reason, within necklaces, all bangles are tethered to kinks of the same sign.

Lee, Jun-Yong [International Institute for Sustain↗

DOE OSTI2016

Validation of IRDFF in 252Cf standard and IRDF-2002 reference neutron fields

The results of validation of the latest release of International Reactor Dosimetry and Fusion File, IRDFF-1.03, in the standard 252Cf(s.f.) and reference 235U(nth,f) neutron benchmark fields are presented. The spectrum-averaged cross sections were shown to confirm the recommended spectrum for 252Cf spontaneous fission source; that was not the case for the current recommended spectra for 235U(nth,f). IRDFF was also validated in the spectra of the research reactor facilities ISNF, Sigma-Sigma and YAYOI, which are available in the IRDF- 2002 collection. Before this analysis, the ISFN spectrum was resimulated to remove unphysical oscillations in spectrum. IRDFF-1.03 was shown to reasonably reproduce the spectrum-averaged data measured in these fields except for the case of YAYOI.

IRDFF↗

DOE OSTI2011

Heat transfer simulation and thermal measurements of microfabricated x-ray transparent heater stages

A microfabricated amorphous silicon nitride membrane-based nanocalorimeter is proposed to be suitable for an x-ray transparent sample platform with low power heating and built-in temperature sensing. In this work, thermal characterization in both air and vacuum are analyzed experimentally and via simulation. Infrared microscopy and thermoreflectance microscopy are used for thermal imaging of the sample area in air. While a reasonably large isothermal area is found on the sample area, the temperature homogeneity of the entire sample area is low, limiting use of the device as a heater stage in air or other gases. A simulation model that includes conduction, as well as radiation and convection heat loss, is presented with radiation and convection parameters determined experimentally. Simulated temperature distributions show that the homogeneity can be improved by using a thicker thermal conduction layer or reducing the pressure of the gas in the environment but neither are good solutions for the proposed use. A new simple design that has improved temperature homogeneity and a larger isothermal area while maintaining a thin thermal conduction layer is proposed and fabricated. This new design enables applications in transmission x-ray microscopes and spectroscopy setups at atmospheric pressure.

47 OTHER INSTRUMENTATION↗

DOE OSTI2012

Source geometric considerations for OMEGA Dante measurements

The Dante is a 15 channel filtered diode array which is installed on the OMEGA laser facility at the Laboratory for Laser Energetics, University of Rochester. The system yields the spectrally and temporally resolved radiation flux from 50 eV to 10 keV from various targets (i.e., Hohlraum, gas pipes, etc.). The absolute flux is determined from the radiometric calibration of the x-ray diodes, filters, and mirrors and an unfold algorithm applied to the recorded voltages from each channel. The unfold algorithm assumes an emitting source that is spatially uniform and has a constant area as a function of photon energy. The emitting x-ray source is usually considered to be the laser entrance hole (LEH) of a given diameter for Hohlraum type targets or the effective wall area of high conversion efficiency K-shell type targets. This assumption can be problematic for several reasons. High intensity regions or 'hot spots' in the x-ray are observed where the drive laser beams strike the target. The 'hot spots' create non-uniform emission seen by the Dante. Additionally, thinned walled (50 {mu}m) low-Z targets (C{sub 22}H{sub 10}N{sub 2}O{sub 5}) have an energy dependent source size since the target's walls will be fully opaque for low energies (E < 2-3 keV) yet fully transmissive at higher energies. Determining accurate yields can be challenging for these types of targets. Discussion and some analysis will be presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2012

Physics of the intermediate layer between a plasma and a collisionless sheath and mathematical meaning of the Bohm criterion

A transformation of the ion momentum equation simplifies a mathematical description of the transition layer between a quasi-neutral plasma and a collisionless sheath and clearly reveals the physics involved. Balance of forces acting on the ion fluid is delicate in the vicinity of the sonic point and weak effects come into play. For this reason, the passage of the ion fluid through the sonic point, which occurs in the transition layer, is governed not only by inertia and electrostatic force but also by space charge and ion-atom collisions and/or ionization. Occurrence of different scenarios of asymptotic matching in the plasma-sheath transition is analyzed by means of simple mathematical examples, asymptotic estimates, and numerical calculations. In the case of a collisionless sheath, the ion speed distribution plotted on the logarithmic scale reveals a plateau in the intermediate region between the sheath and the presheath. The value corresponding to this plateau has the meaning of speed with which ions leave the presheath and enter the sheath; the Bohm speed. The plateau is pronounced reasonably well provided that the ratio of the Debye length to the ion mean free path is of the order of 10{sup -3} or smaller. There is no such plateau if the sheath is collisional and hence no sense in talking of a speed with which ions enter the sheath.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2012

Design of a deuterium and tritium-ablator shock ignition target for the National Ignition Facility

Shock ignition presents a viable path to ignition and high gain on the National Ignition Facility (NIF). In this paper, we describe the development of the 1D design of 0.5 MJ class, all-deuterium and tritium (fuel and ablator) shock ignition target that should be reasonably robust to Rayleigh-Taylor fluid instabilities, mistiming, and hot electron preheat. The target assumes 'day one' NIF hardware and produces a yield of 31 MJ with reasonable allowances for laser backscatter, absorption efficiency, and polar drive power variation. The energetics of polar drive laser absorption require a beam configuration with half of the NIF quads dedicated to launching the ignitor shock, while the remaining quads drive the target compression. Hydrodynamic scaling of the target suggests that gains of 75 and yields 70 MJ may be possible.

36 MATERIALS SCIENCE↗

DOE OSTI2012

The design of a five-cell superconducting RF module with a PBG coupler cell

We discuss the problem of incorporating a Photonic Band Gap (PBG) cell into a superconducting accelerating module of 5 cells designed for the operational frequency of 2.1 GHz. The reason for using a PBG cell is to provide a good accelerating mode confinement and good Higher Order Mode (HOM) suppression. PBG cell can potentially be used for placing HOM and fundamental mode couplers. However, because of the naturally higher ratio of the peak magnetic field to the accelerating field in the PBG cell, it should be designed to operate at a lower accelerating gradient than the other cells of the module. This ensures that the probability of quench in the PBG cell would be no higher than in other elliptical cells of the structure.

43 PARTICLE ACCELERATORS↗

DOE OSTI2013

Description of C isotopes within RMF+BCS approach

In the present investigations we have employed relativistic mean-field plus BCS (RMF + BCS) approach to carry out a systematic study for the ground state properties of even-even C Isotopes. One of the prime reason of this study has been to look into the role of low lying states in neutron rich reason near neutron drip line. It is found that irrespective of whether any resonant state exists or not, the occupancy of weakly bound neutron single particle states having low orbital angular momentum, (l = 0 or 1), with a well spread wave function due to the absence or very small strength of centrifugal barrier, helps to cause the occurrence of nuclei with widely extended neutron density. Such nuclei are found to have characteristically very small two-neutron separation energy and large neutron rms radius akin to that observed in weakly bound systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2013

Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

Parallel in time simulation algorithms are presented and applied to conventional molecular dynamics (MD) and ab initio molecular dynamics (AIMD) models of realistic complexity. Assuming that a forward time integrator, f (e.g., Verlet algorithm), is available to propagate the system from time t{sub i} (trajectory positions and velocities x{sub i} = (r{sub i}, v{sub i})) to time t{sub i+1} (x{sub i+1}) by x{sub i+1} = f{sub i}(x{sub i}), the dynamics problem spanning an interval from t{sub 0}…t{sub M} can be transformed into a root finding problem, F(X) = [x{sub i} − f(x{sub (i−1})]{sub i} {sub =1,M} = 0, for the trajectory variables. The root finding problem is solved using a variety of root finding techniques, including quasi-Newton and preconditioned quasi-Newton schemes that are all unconditionally convergent. The algorithms are parallelized by assigning a processor to each time-step entry in the columns of F(X). The relation of this approach to other recently proposed parallel in time methods is discussed, and the effectiveness of various approaches to solving the root finding problem is tested. We demonstrate that more efficient dynamical models based on simplified interactions or coarsening time-steps provide preconditioners for the root finding problem. However, for MD and AIMD simulations, such preconditioners are not required to obtain reasonable convergence and their cost must be considered in the performance of the algorithm. The parallel in time algorithms developed are tested by applying them to MD and AIMD simulations of size and complexity similar to those encountered in present day applications. These include a 1000 Si atom MD simulation using Stillinger-Weber potentials, and a HCl + 4H{sub 2}O AIMD simulation at the MP2 level. The maximum speedup ((serial execution time)/(parallel execution time) ) obtained by parallelizing the Stillinger-Weber MD simulation was nearly 3.0. For the AIMD MP2 simulations, the algorithms achieved speedups of up to 14.3. The parallel in time algorithms can be implemented in a distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H{sub 2}O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Noise sources and competition between stimulated Brillouin and Raman scattering: A one-dimensional steady-state approach

A 1D steady-state model is developed to deal with stimulated scattering processes. The volume and boundary noise sources for scattered light are discussed in detail. Our results indicate that the boundary noise sources may play a significant role in estimating the reflectivity of stimulated Brillouin scattering (SBS) and stimulated Raman scattering (SRS). With the capability of our model to deal with broadband scattered light, we find that pump depletion could be the main reason to the anti-correlation between SBS and SRS versus electron density observed in experiments. A simple method is proposed to phenomenologically include the effect of nonlinear saturation mechanisms in our model and reasonable results are obtained.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

The operation principle of the well in quantum dot stack infrared photodetector

The well in the quantum dot stack infrared photodetector (WD-QDIP) is proposed which can be operated at high temperature ∼230 K. The operation principle of this device is investigated, including the carrier transport and the enhancement in the photocurrent. The WD-QDIPs with different well numbers are fabricated to study the mechanisms. It is realized that the carrier transport from the emitter to the collector in traditional quantum dot infrared photodetectors consists of two channels deduced from current-voltage characteristics and dark current activation energy at different temperatures. At temperatures below 77 K, the current transports through the InAs quantum dot channel, whereas at temperatures higher than 77 K, the current is dominated by the GaAs leakage channel. In addition, the non-equilibrium situation at low temperatures is also observed owing to the presence of photovoltaic phenomenon. The carrier distribution inside the QDs is simulated to investigate the reasons for the increase of photocurrent. Based on the simulation and the photocurrent response, the hot carrier (electron) scattering effect by the insertion of a quantum well layer is inferred as the most probable reason that lead to the enhancement of the response and regarded as the key factor to achieve high- temperature operation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Reduced dimension rovibrational variational calculations of the S{sub 1} state of C{sub 2}H{sub 2}. II. The S{sub 1} rovibrational manifold and the effects of isomerization

Reduced dimension variational calculations have been performed for the rovibrational level structure of the S{sub 1} state of acetylene. The state exhibits an unusually complicated level structure, for various reasons. First, the potential energy surface has two accessible conformers, trans and cis. The cis conformer lies about 2700 cm{sup −1} above the trans, and the barrier to cis-trans isomerization lies about 5000 cm{sup −1} above the trans minimum. The trans vibrations ν{sub 4} (torsion) and ν{sub 6} (asym. bend) interact very strongly by Darling-Dennison and Coriolis resonances, such that their combination levels and overtones form polyads with unexpected structures. Both conformers exhibit very large x{sub 36} cross-anharmonicity since the pathway to isomerization is a combination of ν{sub 6} and ν{sub 3} (sym. bend). Near the isomerization barrier, the vibrational levels show an even-odd K-staggering of their rotational levels as a result of quantum mechanical tunneling through the barrier. The present calculations address all of these complications, and reproduce the observed K-structures of the bending and C–C stretching levels with good qualitative accuracy. It is expected that they will assist with the assignment of the irregular patterns near the isomerization barrier.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Quantum calculations of the carrier mobility: Methodology, Matthiessen's rule, and comparison with semi-classical approaches

We discuss carrier mobilities in the quantum Non-Equilibrium Green's Functions (NEGF) framework. We introduce a method for the extraction of the mobility that is free from contact resistance contamination and with minimal needs for ensemble averages. We focus on silicon thin films as an illustration, although the method can be applied to various materials such as semiconductor nanowires or carbon nanostructures. We then introduce a new paradigm for the definition of the partial mobility μ{sub M} associated with a given elastic scattering mechanism “M,” taking phonons (PH) as a reference (μ{sub M}{sup −1}=μ{sub PH+M}{sup −1}−μ{sub PH}{sup −1}). We argue that this definition makes better sense in a quantum transport framework as it is free from long range interference effects that can appear in purely ballistic calculations. As a matter of fact, these mobilities satisfy Matthiessen's rule for three mechanisms [e.g., surface roughness (SR), remote Coulomb scattering (RCS) and phonons] much better than the usual, single mechanism calculations. We also discuss the problems raised by the long range spatial correlations in the RCS disorder. Finally, we compare semi-classical Kubo-Greenwood (KG) and quantum NEGF calculations. We show that KG and NEGF are in reasonable agreement for phonon and RCS, yet not for SR. We discuss the reasons for these discrepancies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Structure of Cu{sub 64.5}Zr{sub 35.5} metallic glass by reverse Monte Carlo simulations

Reverse Monte Carlo simulations (RMC) have been widely used to generate three dimensional (3D) atomistic models for glass systems. To examine the reliability of the method for metallic glass, we use RMC to predict the atomic configurations of a “known” structure from molecular dynamics (MD) simulations, and then compare the structure obtained from the RMC with the target structure from MD. We show that when the structure factors and partial pair correlation functions from the MD simulations are used as inputs for RMC simulations, the 3D atomistic structure of the glass obtained from the RMC gives the short- and medium-range order in good agreement with those from the target structure by the MD simulation. These results suggest that 3D atomistic structure model of the metallic glass alloys can be reasonably well reproduced by RMC method with a proper choice of input constraints.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

A note on the application of the Prigogine theorem to rotation of tokamak-plasmas in absence of external torques

Rotation of tokamak-plasmas, not at the mechanical equilibrium, is investigated using the Prigogine thermodynamic theorem. This theorem establishes that, for systems confined in rectangular boxes, the global motion of the system with barycentric velocity does not contribute to dissipation. This result, suitably applied to toroidally confined plasmas, suggests that the global barycentric rotations of the plasma, in the toroidal and poloidal directions, are pure reversible processes. In case of negligible viscosity and by supposing the validity of the balance equation for the internal forces, we show that the plasma, even not in the mechanical equilibrium, may freely rotate in the toroidal direction with an angular frequency, which may be higher than the neoclassical estimation. In addition, its toroidal rotation may cause the plasma to rotate globally in the poloidal direction at a speed faster than the expression found by the neoclassical theory. The eventual configuration is attained when the toroidal and poloidal angular frequencies reaches the values that minimize dissipation. The physical interpretation able to explain the reason why some layers of plasma may freely rotate in one direction while, at the same time, others may freely rotate in the opposite direction, is also provided. Invariance properties, herein studied, suggest that the dynamic phase equation might be of the second order in time. We then conclude that a deep and exhaustive study of the invariance properties of the dynamical and thermodynamic equations is the most correct and appropriate way for understanding the triggering mechanism leading to intrinsic plasma-rotation in toroidal magnetic configurations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

The alloying element dependence of the local lattice deformation and the elastic properties of Ni{sub 3}Al: A molecular dynamics simulation

Molecular dynamics (MD) together with the modified analytical embedded atom method (MAEAM) is employed to study the alloying elements (Re, Ru, Co, and Ta) dependence of the elastic properties of L1{sub 2}-Ni{sub 3}Al. The investigations indicate that the calculated elastic properties of Ni{sub 3}Al are in reasonable agreement with the previous results. The substituting formation energies of the alloying elements in Ni{sub 3}Al are calculated to determine the site preference. It is found out that Re, Ru, and Ta atoms prefer to occupy the Al sites, and the Co atom prefers to occupy the Ni site. Based on Re, Ru, and Ta substituting the 1st, 2nd, 3rd, and 4th nearest-neighbor atoms, we ascertain that the substituting manners of these alloying elements have a decisive effect on the bulk modulus and the local crystal lattice of Ni{sub 3}Al. Moreover, for Re, the bonding interaction plays a predominant role in the improvement in the bulk modulus of Ni{sub 3}Al, whereas the size effect of Ru and Ta on the improvement in the bulk modulus is more obvious. Finally, the potential reasons of which the alloying elements enhance the bulk modulus are discussed in details.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches

The cost of calculating nuclear hessians, either analytically or by finite difference methods, during the course of quantum chemical analyses can be prohibitive for systems containing hundreds of atoms. In many applications, though, only a few eigenvalues and eigenvectors, and not the full hessian, are required. For instance, the lowest one or two eigenvalues of the full hessian are sufficient to characterize a stationary point as a minimum or a transition state (TS), respectively. We describe here a method that can eliminate the need for hessian calculations for both the characterization of stationary points as well as searches for saddle points. A finite differences implementation of the Davidson method that uses only first derivatives of the energy to calculate the lowest eigenvalues and eigenvectors of the hessian is discussed. This method can be implemented in conjunction with geometry optimization methods such as partitioned-rational function optimization (P-RFO) to characterize stationary points on the potential energy surface. With equal ease, it can be combined with interpolation methods that determine TS guess structures, such as the freezing string method, to generate approximate hessian matrices in lieu of full hessians as input to P-RFO for TS optimization. This approach is shown to achieve significant cost savings relative to exact hessian calculation when applied to both stationary point characterization as well as TS optimization. The basic reason is that the present approach scales one power of system size lower since the rate of convergence is approximately independent of the size of the system. Therefore, the finite-difference Davidson method is a viable alternative to full hessian calculation for stationary point characterization and TS search particularly when analytical hessians are not available or require substantial computational effort.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗