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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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125 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Lateral pressure profile in lipid membranes with curvature: Analytical calculation

An analytical expression is obtained for the lateral pressure profile in the hydrophobic part of a lipid bilayer of finite curvature. Calculations are carried out within a microscopic model of a lipid bilayer, according to which the energy of a lipid chain represents the energy of a flexible string of finite thickness and the interaction between lipid chains is considered as a steric (entropic) repulsion. This microscopic model allows one to obtain an expression for the distribution of lateral pressure in membranes with given curvature if one considers the bending of a membrane as a small deviation from a flat conformation and applies perturbation theory in the small parameter L{sub 0}J, where L{sub 0} is the hydrophobic thickness of a monolayer and J is the mean curvature of the lipid bilayer. The resulting pressure profile depends on the microscopic parameters of the lipid chain: the bending modulus of the lipid chain, incompressible area per lipid chain, and the thickness of a flat monolayer. The coefficient of entropic repulsion between lipids is calculated self-consistently. The analytical results obtained for the lateral pressure distribution are in qualitative agreement with molecular dynamic simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Modeling the formation of double rolls from heterogeneously patterned gels

Both stimuli-responsive gels and growing biological tissue can undergo pronounced morphological transitions from two-dimensional (2D) layers into 3D geometries. We derive an analytical model that allows us to quantitatively predict the features of 2D-to-3D shape changes in polymer gels that encompasses different degrees of swelling within the sample. We analyze a particular configuration that emerges from a flat rectangular gel that is divided into two strips (bistrips), where each strip is swollen to a different extent in solution. The final configuration yields double rolls that display a narrow transition layer between two cylinders of constant radii. To characterize the rolls' shapes, we modify the theory of thin incompatible elastic sheets to account for the Flory-Huggins interaction between the gel and the solvent. This modification allows us to derive analytical expressions for the radii, the amplitudes, and the length of the transition layer within a given roll. Furthermore, our predictions agree quantitatively with available experimental data. In addition, we carry out numerical simulations that account for the complete nonlinear behavior of the gel and show good agreement between the analytical predictions and the numerical results. Our solution sheds light on a stress focusing pattern that forms at the border between two dissimilar soft materials. Moreover, models that provide quantitative predictions on the final morphology in such heterogeneously swelling hydrogels are useful for understanding growth patterns in biology as well as accurately tailoring the structure of gels for various technological applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Exponential number of equilibria and depinning threshold for a directed polymer in a random potential

By extending the Kac–Rice approach to manifolds of finite internal dimension, we show that the mean number ⟨N{sub tot}⟩ of all possible equilibria (i.e. force-free configurations, a.k.a. equilibrium points) of an elastic line (directed polymer), confined in a harmonic well and submitted to a quenched random Gaussian potential in dimension d=1+1, grows exponentially ⟨N{sub tot}⟩ ~exp(r L) with its length L. The growth rate r is found to be directly related to the generalized Lyapunov exponent (GLE) which is a moment-generating function characterizing the large-deviation type fluctuations of the solution to the initial value problem associated with the random Schrödinger operator of the 1D Anderson localization problem. For strong confinement, the rate r is small and given by a non-perturbative (instanton, Lifshitz tail-like) contribution to GLE. For weak confinement, the rate r is found to be proportional to the inverse Larkin length of the pinning theory. As an application, identifying the depinning with a landscape “topology trivialization” phenomenon, we obtain an upper bound for the depinning threshold f{sub c}, in the presence of an applied force, for elastic lines and d-dimensional manifolds, expressed through the mean modulus of the spectral determinant of the Laplace operators with a random potential. We also discuss the question of counting of stable equilibria. Finally, we extend the method to calculate the asymptotic number of equilibria at fixed energy (elastic, potential and total), and obtain the (annealed) distribution of the energy density over these equilibria (i.e. force-free configurations). Some connections with the Larkin model are also established.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Surface coverage dynamics for reversible dissociative adsorption on finite linear lattices

Dissociative adsorption onto a surface introduces dynamic correlations between neighboring sites not found in non-dissociative absorption. We study surface coverage dynamics where reversible dissociative adsorption of dimers occurs on a finite linear lattice. We derive analytic expressions for the equilibrium surface coverage as a function of the number of reactive sites, N, and the ratio of the adsorption and desorption rates. Using these results, we characterize the finite size effect on the equilibrium surface coverage. For comparable N’s, the finite size effect is significantly larger when N is even than when N is odd. Moreover, as N increases, the size effect decays more slowly in the even case than in the odd case. The finite-size effect becomes significant when adsorption and desorption rates are considerably different. These finite-size effects are related to the number of accessible configurations in a finite system where the odd-even dependence arises from the limited number of accessible configurations in the even case. We confirm our analytical results with kinetic Monte Carlo simulations. We also analyze the surface-diffusion case where adsorbed atoms can hop into neighboring sites. As expected, the odd-even dependence disappears because more configurations are accessible in the even case due to surface diffusion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

Here we derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x. These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique

36 MATERIALS SCIENCE↗
DOE OSTI2022

Pairwise connected tensor network representation of path integrals

It has been recently shown how the tensorial nature of real-time path integrals (PIs) involving the Feynman-Vernon influence functional can be utilized with matrix product states, taking advantage of the finite length of the bath-induced memory. Tensor networks (TNs) promise to provide a unified language to express the structure of a PI. A generalized TN specifically incorporating the pairwise interaction structure of the influence functional and its invariance with respect to the average forward-backward position or the sojourn value in the form of the blip representation is derived and implemented. This pairwise connected TNPI (PC-TNPI) is illustrated through applications to typical spin-boson problems and explorations of the differences caused by the exact form of the spectral density. The storage and performance scalings are reported, showing the compactness of the representation and the efficiency of the contraction process. Finally, taking advantage of the compressed representation, the viability of using PC-TNPI for simulating multistate problems is demonstrated. The PC-TNPI structure can be shown to yield other TN algorithms currently in use. Consequently, it should be possible to use it as a starting point for deriving other optimized procedures.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Restricted Boltzmann machines and matrix product states of one-dimensional translationally invariant stabilizer codes

We discuss the relations between restricted Boltzmann machine (RBM) states and the matrix product states (MPS) for the ground states of 1D translational invariant stabilizer codes. A generic translational invariant and finitely connected RBM state can be expressed as an MPS, and the matrices of the resulting MPS are of rank 1. We dub such an MPS as an RBM-MPS. This provides a necessary condition for exactly realizing a quantum state as an RBM state, if the quantum state can be written as an MPS. For generic 1D stabilizer codes having a nondegenerate ground state with periodic boundary condition, we obtain an expression for the lower bound of their MPS bond dimension, and an upper bound for the rank of their MPS matrices. In terms of RBM, we provide an algorithm to derive the RBM for the cocycle Hamiltonians whose MPS matrices are proved to be of rank 1. Moreover, the RBM-MPS produced by our algorithm has the minimal bond dimension. A family of examples is provided to explain the algorithm. Furthermore, we finally conjecture that these features hold true for all the 1D stabilizer codes having a nondegenerate ground state with periodic boundary condition, as long as their MPS matrices are of rank 1.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Laser pulse self-compression in an active fibre with a finite gain bandwidth under conditions of a nonstationary nonlinear response

We study the influence of a nonstationary nonlinear response of a medium on self-compression of soliton-like laser pulses in active fibres with a finite gain bandwidth. Based on the variational approach, we qualitatively analyse the self-action of the wave packet in the system under consideration in order to classify the main evolution regimes and to determine the minimum achievable laser pulse duration during self-compression. The existence of stable soliton-type structures is shown in the framework of the parabolic approximation of the gain profile (in the approximation of the Gnizburg – Landau equation). An analysis of the self-action of laser pulses in the framework of the nonlinear Schrödinger equation with a sign-constant gain profile demonstrate a qualitative change in the dynamics of the wave field in the case of a nonstationary nonlinear response that shifts the laser pulse spectrum from the amplification region and stops the pulse compression. Expressions for a minimum duration of a soliton-like laser pulse are obtained as a function of the problem parameters, which are in good agreement with the results of numerical simulation. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Intrinsic Anomalous Hall Conductivity in a Nonuniform Electric Field

We study how the intrinsic anomalous Hall conductivity is modified in two-dimensional crystals with broken time-reversal symmetry due to weak inhomogeneity of the applied electric field. Focusing on a clean noninteracting two-band system without band crossings, we derive the general expression for the Hall conductivity at small finite wave vector q to order q 2 , which governs the Hall response to the second gradient of the electric field. Using the Kubo formula, we show that the answer can be expressed through the Berry curvature, Fubini-Study quantum metric, and the rank-3 symmetric tensor which is related to the quantum geometric connection and physically corresponds to the gauge-invariant part of the third cumulant of the position operator. We further compare our results with the predictions made within the semiclassical approach. By deriving the semiclassical equations of motion, we reproduce the result obtained from the Kubo formula in some limits. We also find, however, that the conventional semiclassical description in terms of the definite position and momentum of the electron is not fully consistent because of singular terms originating from the Heisenberg uncertainty principle. We thus present a clear example of a case when the semiclassical approach inherently suffers from the uncertainty principle, implying that it should be applied to systems in nonuniform fields with extra care.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Diffusion-driven Fluid Dynamics in Ideal Gases and Plasmas

The classical transport theory based on Chapman-Enskog methods provides self-consistent approximations for the kinetic flux of mass, heat, and momentum in a fluid limit characterized with a small Knudsen number. The species mass fluxes relative to the center of mass, or “diffusive fluxes,” are expressed as functions of known gradient quantities with kinetic coefficients evaluated using similar analyses for mixtures of gases or plasma components. The sum over species of the diffusive mass fluxes is constrained to be zero in the Lagrange frame, and thus results in a non-zero molar flux leading to a pressure perturbation. At an interface between two species initially in pressure equilibrium, the pressure perturbation driven by the diffusive molar flux induces a center of mass velocity directed from the species of greater atomic mass towards the lighter atomic mass species. As the ratio of the species particle masses increases, this center of mass velocity carries an increasingly greater portion of the mass across the interface and for a particle mass ratio greater than about two, the center of mass velocity carries more mass than the gradient driven diffusion flux. Early time transients across an interface between two species in a 1D plasma regime and initially in equilibrium are compared using three methods; a fluid code with closure in a classical transport approximation, a particle in cell simulation, and an implicit Fokker-Planck solver for the particle distribution functions. The early time transient phenomenology is shown to be similar in each of the computational simulation methods, including a pressure perturbation associated with the stationary “induced” component of the center of mass velocity which decays to pressure equilibrium during diffusion. At early times, the diffusive process generates pressure and velocity waves which propagate outward from the interface and are required to maintain momentum conservation. The energy in the outgoing waves dissipates as heat in viscous regions, and it is hypothesized that these diffusion driven waves may sustain fluctuations in less viscid finite domains after reflections from the boundaries. Finally, these fluid dynamic phenomena are similar in gases or plasmas and occur in flow transients with a moderate Knudsen number. The analysis and simulation results show how the kinetic flux, represented in the fluid transport closure, directly modifies the mass averaged flow described with the Euler equations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Harnessing complexity: Nonlinear optical phenomena in L-shapes, nanocrescents, and split-ring resonators

Here, we conduct systematic studies of the optical characteristics of plasmonic nanoparticles that exhibit C 2v symmetry. In particular, we analyze three distinct geometric configurations: an L-type shape, a crescent, and a split-ring resonator shaped like the Greek letter π. Optical properties are examined using the finite-difference time-domain method. It is demonstrated that all three shapes exhibit two prominent plasmon modes associated with the two axes of symmetry. This is in addition to a wide range of resonances observed at high frequencies corresponding to quadrupole modes and peaks due to sharp corners. Next, to facilitate nonlinear analysis, we employ a semiclassical hydrodynamic model, where the electron pressure term is explicitly accounted for. This model goes beyond the standard Drude description and enables capturing nonlocal and nonlinear effects. Employing this model enables us to rigorously examine the second-order angular resolved nonlinear optical response of these nanoparticles in each of the three configurations. Two pumping regimes are considered, namely, continuous wave (CW) and pulsed excitations. For CW pumping, we explore the properties of the second harmonic generation (SHG). Polarization and angle-resolved SHG spectra are obtained, revealing strong dependence on the nanoparticle geometry and incident wave polarization. The C 2v symmetry is shown to play a key role in determining the polarization states and selection rules of the SHG signal. For pulsed excitations, we discuss the phenomenon of broadband terahertz (THz) generation induced by the difference-frequency generation . It is shown that the THz emission spectra exhibit unique features attributed to the plasmonic resonances and symmetry of the nanoparticles. The polarization of the generated THz waves is also examined, revealing interesting patterns tied to the nanoparticle geometry. To gain deeper insight, we propose an analytical theory that agrees very well with the numerical experiments. The theory shows that the physical origin of the THz radiation is the mixing of various frequency components of the fundamental pulse by the second-order nonlinear susceptibility. An expression for the far-field THz intensity is derived in terms of the incident pulse parameters and the nonlinear response tensor of the nanoparticle. The results presented in this work offer new insights into the linear and nonlinear optical properties of nanoparticles with C 2v symmetry. The demonstrated strong SHG response and efficient broadband THz generation hold great promise for applications in nonlinear spectroscopy, nanophotonics, and optoelectronics. The proposed theoretical framework also provides a valuable tool for understanding and predicting the nonlinear behavior of other related nanostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

NSTXU Diagnostic Disruption Dynamic Loading Represented by Response Spectra

This article presents the results of transient dynamic simulations of loads due to disruption eddy currents on the NSTXU vacuum vessel. Dynamic loading at diagnostic mounting locations is expressed as response spectra derived from the time history results of the dynamic structural simulations of a variety of disruption scenarios. The disruption simulations draw on a history of the project assessments of worst case disruptions for specific components. Major efforts to assess disruption loading have included the vacuum vessel which is the major structural support for the machine, as well as the passive plates (PPs), high harmonic fast wave (HHFW) antenna, and centerstack casing. Each one of these efforts included transient electromagnetic simulations producing time-dependent eddy current Lorentz loads (and in some cases halo loads) which then were applied to time-dependent structural dynamic analyses intended to obtain the proper dynamic amplification factors. In some instances, the EM model and structural model were identical allowing direct transfer of EM forces to the structural model. In other cases, the EM and structural model were not identical and the vector potential (VP) transfer method was used. The results files from these analyses were available (or re-run) to post process in ANSYS Classic time history postprocessor. In conclusion, the ANSYS command is used to create response spectra from time history data at desired points on the vessel.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Closures for Two-fluid Five-moment Equations for Magnetized Plasmas (Final Scientific Report)

In the proposed work, we will develop a complete set of closures for two-fluid five-moment equations for magnetized plasmas. Specifically, we propose to obtain explicit formulas for electrons and ions to express heat flow, viscosity, frictional force, and collisional heating in terms of density, and temperature, flow velocity. For this purpose, we solve a set of general moment equations for the relevant closure moments. An infinite hierarchy of general moment equations is completely equivalent to the original Landau-Fokker-Planck kinetic equation. In the small gyro-period expansion, the parallel components of the general moment equations agree with the moments of the drift-kinetic equation (DKE). The advantages of solving the moment equations include (i) an exact treatment of the collision operator, (ii) closure and transport relations with no flux-surface average, and (iii) a unified form of closures for general collisionality. Practically we solve a truncated set of moment equations and hence must verify the convergence of the solutions by increasing number of moments. The parallel integral (nonlocal) closures obtained by solving a set of linearized parallel moment equations are useful only when the nonlinear coupling of moments to the temperature and magnetic field gradient terms is negligible. When the nonlinear coupling terms are substantial, we propose a Fourier transform method to solve the parallel moment equations. By Fourier-expanding the magnetic field, we can convert the differential equations of parallel moments to linear algebraic equations for Fourier components of the moments. The convergence of the solutions can be confirmed by increasing the number of Fourier modes. Our preliminary study in axisymmetric circular magnetic geometry with a large aspect ratio shows that (i) the solutions for Fourier modes n=0 and n=1 converge when modes up to n=2 are included in the expansion, and (ii) lower collisionality requires more moments for convergent closures, as in the case of the integral closures. The proposed work will start from this simple magnetic geometry to find general parallel closures and then be generalized to explore a non-circular magnetic field with finite aspect-ratio. With parallel moments known, the perpendicular component of moment closures can be obtained by inverting the generalized cross product operator in the general moment equations. These efforts will be performed in conjunction with several multi-institutional projects, NIMROD, the Center for Extended MHD Modeling (CEMM), and the Plasma Science and Innovation (PSI) Center.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Time domain-induced polarization geophysical data collected in the Rifle Floodplain, Colorado, USA

The IP data set was collected using a time domain-induced polarization (TDIP) method along 65 profiles of various lengths over the floodplain. Surface time domain?induced polarization (TDIP) data was collected to create the 3?D images of the complex electrical resistivity, in terms of magnitude and phase, which are associated with mineral precipitation and other lithological properties. The TDIP data was then used to estimate the spatial distribution of naturally reduced zones, which are known to be biogeochemical hotspots in floodplains having increased uranium and other redox-sensitive metal concentrations as well as high carbon contents. In the TDIP method, the transient decay of voltage is measured after current shut-off, typically in the form of an integral of decay curves over a predefined time window (so-called integral chargeability). TDIP measurements at the site were collected using the Syscal Iris Pro Switch equipment with a square-wave current injection, 50% duty cycle, and a pulse length of 2 s. The integral chargeability measurements were carried out using 20 windows during voltage decay between 240 and 1840 ms after current shut-off. Tomographic measurements were collected by deploying stainless steel electrodes with an electrode separation of 1.8 m and using a dipole-dipole ‘‘skip-2’’ and ‘‘skip-3’’ measuring protocol (i.e., for a dipoles length of 5.4 and 7.2 m, respectively). The sequence of dipole-dipole measurements was carefully arranged to (1) minimize unwanted electromagnetic coupling effects in the data, avoiding potential measurements with electrodes located inside the current dipole, (2) prevent voltage measurements using electrodes, which might be polarized due to previous current injection, and (3) increase the signal-to-noise ratio for an intended exploration depth of 8 m, i.e., the bottom of the aquifer. All measurements were collected as normal and reciprocal pairs for estimation of the data error. The IP measurements were collected with symmetric arrays (i.e., the measuring equipment placed at the center of the electrode array) with a maximum of 36 electrodes, considering that longer profiles revealed a significant increase in the normal-reciprocal misfit for the measurements of the decay curve, probably due to greater impact of electromagnetic coupling on the data. The TDIP data sets were inverted in a twodimensional domain along each transect using CRTomo, which is a smoothness-constraint inversion code based on a finite element algorithm. The resistivity and phase shift values at each pixel were then assigned at the corresponding point within the 3-D floodplain domain (the black rectangle Figure 1b) and used in the 3-D estimation. The TDIP inversion results provided the distribution of the complex resistivity, expressed in terms of its magnitude and phase-shift. The analysis of the normal-reciprocal misfit was used to estimate the relative error. We removed the measurement with smallest voltage difference (<2 mV), representing about 2% variations in the data. For the inversion of TDIP measurements, chargeability values were linearly converted to frequency domain phase values (at the fundamental frequency of 0.125 Hz), by assuming a constant-phase response. This approach has been demonstrated to provide consistent results in previous studies

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

From noise to information: The transfer function formalism for uncertainty quantification in reconstructing the nuclear density

The neutron distribution of neutron-rich nuclei provides critical information on the structure of finite nuclei and neutron stars. Parity violating experiments—such as PREX and CREX—provide a clean and largely model-independent determination of neutron densities. Such experiments, however, are challenging and expensive, which is why sound statistical arguments are required to maximize the information gained. We introduce a new framework, the “transfer function formalism,” aimed at uncertainty quantification, model selection, and experimental design in the context of neutron densities. The transfer functions (TFs) are built analytically by expressing the linear response of the objective function (e.g., χ2) to small perturbations of the data. Using the TF formalism, we are able to analyze the expected overall uncertainty—quantified in terms of bias and variance—of the mean square radius and interior density of 48 Ca and 208 Pb. Using relativistic mean field models as a proxy for the weak-charge density—and assuming that a total of five measurements could be performed on the weak form factor of 48 Ca and 208 Pb—we identify the optimal models and experimental locations that minimize the uncertainty in the extraction of the radius and interior density. We also explore the use of the TF formalism to understand the influence of prior distributions for the model parameters, as well as the optimization of model hyperparameters not constrained by the data. Here,we establish how the choice of experimental locations and the model that is used can have a significant impact on the final uncertainties of the extracted quantities of interest. For challenging experiments such as CREX and PREX, a proper quantification of such uncertainties is critical. We have demonstrated how the TF formalism provides several advantages for this type of analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Preface to the Special Issue on TOUGH Symposium 2015

The TOUGH Symposium 2015 was held in Berkeley, California, September 28-30, 2015. The TOUGH family of codes, developed at the Energy Geosciences Division of Lawrence Berkeley National Laboratory (LBNL), is a suite of computer programs for the simulation of multiphase and multicomponent fluid and heat flows in porous and fractured media with applications in many geosciences fields, such as geothermal reservoir engineering, nuclear waste disposal, geological carbon sequestration, oil and gas reservoirs, gas hydrate research, vadose zone hydrology and environmental remediation. Since the first release in the 1980s, many modifications and enhancements have been continuously made to TOUGH and its various descendants (iTOUGH2, TOUGH+, TOUGH-MP, TOUGHREACT, TOUGH+HYDRATE, TMVOC...), at LBNL and elsewhere. Today, these codes are used worldwide in academia, government organizations and private companies in problems involving coupled hydrological, thermal, biogeochemical and geomechanical processes. The Symposia, organized every 2-3 years, bring together developers and users for an open exchange on recent code enhancements and applications. In 2015, the Symposium was attended by one hundred participants, representing thirty-four nationalities. This Special Issue in Computers & Geosciences gathers extended versions of selected Symposium proceedings related to (i) recent enhancements to the TOUGH family of codes and (ii) coupled flow and geomechanics processes modeling. In this special issue, a paper by Jung et al. provides a new base version of TOUGH, TOUGH3. This latest version addresses the computational robustness and efficiency needed for the increasing complexity of the simulated processes and the growing size of model domains. Moreover, it consolidates the serial and parallel versions into a single code, hence, inconsistencies between different versions are less likely to occur, and code maintenance and development become more efficient. Finsterle et al. present a review of the capabilities of iTOUGH2 and illustrate the workflow of an integrated simulation-optimization framework. Liu et al. present an approach to reduce the computational cost of performing Bayesian inverse modeling and demonstrate their approach using a synthetic experiment simulated with TOUGH2. Regarding the mesh generation process, the paper by Doughty presents a generalization of the grid-generation algorithm embedded in TOUGH2 (MESHMAKER) to create one-column grids with fractal dimension, useful for representing flow through fractures or highly heterogeneous media with fractal geometry, and also for inverse methods. Sentís and Gable present a module to interface the open source code Lagrit with TOUGH2, that assists in the processes of mesh generation and model setup, and that can be particularly useful for complex geometries and large models. Bonduà et al. present a pre-processing tool (VORO2MESH) that features a full 3D Voronoi approach for structured and unstructured grids, and an enhanced post-processor (TOUGH2Viewer) for the visualization of 3D Voronoi grids. The literature review shows that coupled fluid flow and geomechanics has gained increasing attention in the last years in many geosciences fields. In this context, several codes of the TOUGH family have been successfully coupled with geomechanics software. The paper by Rutqvist presents a review of some of these TOUGH-based geomechanics models, of which the TOUGH-FLAC simulator – presented for the first time in the TOUGH Symposium 2003 – is well-known worldwide and has been used in a large variety of applications, encompassing the application domains of the TOUGH codes. Blanco-Martín et al. present an extension of TOUGH-FLAC to the finite strain framework, motivated by the existence of large strains associated with rock salt deformation in the context of heat-generating nuclear waste disposal. Following a paper published in the Special Issue of the TOUGH Symposium 2012 in this journal, Kim et al. present the current status of the TOUGH-RSBN simulator for coupled hydro-mechanical modeling of hydraulic fracturing using a discrete fracture network approach, and present some validation and demonstration cases. Rinaldi and Nespoli present TOUGH-SEED, an injection-induced seismicity modeling approach using TOUGH2 and a geomechanics stochastic model, and apply it to the Basel EGS project. Finally, Rinaldi et al. use the PEST protocol implemented in iTOUGH2, combined with TOUGH-FLAC as the forward model, to perform inverse modeling for the In Salah CO2 demonstration site in Algeria. Using pore pressures and InSAR displacements as observations, this approach allows for a multi-physics joint inversion and takes advantage of the inverse capabilities of iTOUGH2 (parameter estimation, sensitivity analysis, uncertainty estimation …), applied to coupled fluid flow and geomechanics. On behalf of the members of the TOUGH Symposium 2015 Organizing Committee, I hope that this collection of papers will provide the readers of Computers & Geosciences with a recent view of the capabilities of the TOUGH family of codes, as well as with current modeling research domains in the geosciences. Last but not least, I would like to express my gratitude to all the reviewers who kindly contributed to this Special Issue, as well as the Journal staff who have made this publication possible.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2017

Edge localized modes of cold neutrons in periodic condensed media

It is found that for certain energies of discreet cold neutrons, quasi-stationary eigen solutions of the corresponding Schrodinger equation, which are localized in the layer of a periodic medium, exist. The localization time of these solutions is strongly dependent on the layer thickness, being finite for a finite layer thickness and increasing indefinitely upon a infinite growth of the layer thickness as the third power of the layer thickness. The problem has been solved in the two-wave approximation of the dynamic diffraction theory for the neutron propagation direction coinciding with the periodicity axes (normal incidence of the neutron beam on the layer). The expressions for neutron eigenwave functions in a periodic medium, the reflection and transmission coefficients, and the neutron wavefunction in the layer as a function of the neutron energy incident on the layer have been determined. It turns out that for the certain discrete neutron energies, the amplitudes of the neutron wavefunction in the layer reach sharp maxima. The corresponding energies are just outside of the neutron stop band (energies forbidden for neutron propagation in the layer) and determine the energies of neutron edge modes (NEMs) localized in the layer, which are direct analogs of the optical edge modes for photonic crystals. The dispersion equation for the localized neutron edge modes has been obtained and analytically solved for the case of thick layers. A rough estimate for the localization length L is L ~(db N){sup –1}, where b is the neutron scattering length, d is the crystal period, and N is the density of nuclei in the crystal. The estimates of the localized thermal neutron lifetime show that acheaving of a lifetime close to the free neutron lifetime seems nonrealistic due to absorption of thermal neutrons and requires a perfect large size crystal. Nevertheless, acheaving the localized neutron lifetime exceeding by ~10{sup 4} times the neutron time of flight through the layer appears as experimentally attainable. The perspectives of the NEM observation are briefly discussed. It is proposed to use NEM for ultrahigh thermal neutron monochromatization by means of NEM excitation in perfect single crystals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗