A high pressure xenon time projection chamber for double beta decay

This thesis describes the design, construction and performance of a high-pressure, xenon, gas time projection chamber (TPC) for the study of double beta decay in ^(136) Xe. The TPC when operating at 5 atm can accommodate 28 moles of 60% enriched ^(136) Xe. The TPC has operated as a detector at Caltech since 1986. It is capable of reconstructing a charged particle trajectory and can easily distinguish between different kinds of charged particles. A gas purification and xenon gas recovery system were developed. The electronics for the 338 channels of readout was developed along with a data acquistion system. Currently, the detector is being prepared at the University of Neuchatel for installation in the low background laboratory situated in the St. Gotthard tunnel, Switzerland. In one year of runtime the detector should be sensitive to a 0ν lifetime of the order of 10^(24) y, which corresponds to a neutrino mass in the range 0.3 to 3.3 eV.

Attenuation tomography. Modelling regional love waves: Imperial Valley to Pasadena

Abstract to Part I

The inverse problem of seismic wave attenuation is solved by an iterative back-projection method. The seismic wave quality factor, Q, can be estimated approximately by inverting the S-to-P amplitude ratios. Effects of various uncertain ties in the method are tested and the attenuation tomography is shown to be useful in solving for the spatial variations in attenuation structure and in estimating the effective seismic quality factor of attenuating anomalies.

Back-projection attenuation tomography is applied to two cases in southern California: Imperial Valley and the Coso-Indian Wells region. In the Coso-Indian Wells region, a highly attenuating body (S-wave quality factor (Q_β ≈ 30) coincides with a slow P-wave anomaly mapped by Walck and Clayton (1987). This coincidence suggests the presence of a magmatic or hydrothermal body 3 to 5 km deep in the Indian Wells region. In the Imperial Valley, slow P-wave travel-time anomalies and highly attenuating S-wave anomalies were found in the Brawley seismic zone at a depth of 8 to 12 km. The effective S-wave quality factor is very low (Q_β ≈ 20) and the P-wave velocity is 10% slower than the surrounding areas. These results suggest either magmatic or hydrothermal intrusions, or fractures at depth, possibly related to active shear in the Brawley seismic zone.

No-block inversion is a generalized tomographic method utilizing the continuous form of an inverse problem. The inverse problem of attenuation can be posed in a continuous form , and the no-block inversion technique is applied to the same data set used in the back-projection tomography. A relatively small data set with little redundancy enables us to apply both techniques to a similar degree of resolution. The results obtained by the two methods are very similar. By applying the two methods to the same data set, formal errors and resolution can be directly computed for the final model, and the objectivity of the final result can be enhanced.

Both methods of attenuation tomography are applied to a data set of local earthquakes in Kilauea, Hawaii, to solve for the attenuation structure under Kilauea and the East Rift Zone. The shallow Kilauea magma chamber, East Rift Zone and the Mauna Loa magma chamber are delineated as attenuating anomalies. Detailed inversion reveals shallow secondary magma reservoirs at Mauna Ulu and Puu Oo, the present sites of volcanic eruptions. The Hilina Fault zone is highly attenuating, dominating the attenuating anomalies at shallow depths. The magma conduit system along the summit and the East Rift Zone of Kilauea shows up as a continuous supply channel extending down to a depth of approximately 6 km. The Southwest Rift Zone, on the other hand, is not delineated by attenuating anomalies, except at a depth of 8-12 km, where an attenuating anomaly is imaged west of Puu Kou. The Ylauna Loa chamber is seated at a deeper level (about 6-10 km) than the Kilauea magma chamber. Resolution in the Mauna Loa area is not as good as in the Kilauea area, and there is a trade-off between the depth extent of the magma chamber imaged under Mauna Loa and the error that is due to poor ray coverage. Kilauea magma chamber, on the other hand, is well resolved, according to a resolution test done at the location of the magma chamber.

Abstract to Part II

Long period seismograms recorded at Pasadena of earthquakes occurring along a profile to Imperial Valley are studied in terms of source phenomena (e.g., source mechanisms and depths) versus path effects. Some of the events have known source parameters, determined by teleseismic or near-field studies, and are used as master events in a forward modeling exercise to derive the Green's functions (SH displacements at Pasadena that are due to a pure strike-slip or dip-slip mechanism) that describe the propagation effects along the profile. Both timing and waveforms of records are matched by synthetics calculated from 2-dimensional velocity models. The best 2-dimensional section begins at Imperial Valley with a thin crust containing the basin structure and thickens towards Pasadena. The detailed nature of the transition zone at the base of the crust controls the early arriving shorter periods (strong motions), while the edge of the basin controls the scattered longer period surface waves. From the waveform characteristics alone, shallow events in the basin are easily distinguished from deep events, and the amount of strike-slip versus dip-slip motion is also easily determined. Those events rupturing the sediments, such as the 1979 Imperial Valley earthquake, can be recognized easily by a late-arriving scattered Love wave that has been delayed by the very slow path across the shallow valley structure.

Seismic reflection experiments imaging the physical nature of crustal structures in southern California

Seismic reflection methods have been extensively used to probe the Earth's crust and suggest the nature of its formative processes. The analysis of multi-offset seismic reflection data extends the technique from a reconnaissance method to a powerful scientific tool that can be applied to test specific hypotheses. The treatment of reflections at multiple offsets becomes tractable if the assumptions of high-frequency rays are valid for the problem being considered. Their validity can be tested by applying the methods of analysis to full wave synthetics.

Three studies illustrate the application of these principles to investigations of the nature of the crust in southern California. A survey shot by the COCORP consortium in 1977 across the San Andreas fault near Parkfield revealed events in the record sections whose arrival time decreased with offset. The reflectors generating these events are imaged using a multi-offset three-dimensional Kirchhoff migration. Migrations of full wave acoustic synthetics having the same limitations in geometric coverage as the field survey demonstrate the utility of this back projection process for imaging. The migrated depth sections show the locations of the major physical boundaries of the San Andreas fault zone. The zone is bounded on the southwest by a near-vertical fault juxtaposing a Tertiary sedimentary section against uplifted crystalline rocks of the fault zone block. On the northeast, the fault zone is bounded by a fault dipping into the San Andreas, which includes slices of serpentinized ultramafics, intersecting it at 3 km depth. These interpretations can be made despite complications introduced by lateral heterogeneities.

In 1985 the Calcrust consortium designed a survey in the eastern Mojave desert to image structures in both the shallow and the deep crust. Preliminary field experiments showed that the major geophysical acquisition problem to be solved was the poor penetration of seismic energy through a low-velocity surface layer. Its effects could be mitigated through special acquisition and processing techniques. Data obtained from industry showed that quality data could be obtained from areas having a deeper, older sedimentary cover, causing a re-definition of the geologic objectives. Long offset stationary arrays were designed to provide reversed, wider angle coverage of the deep crust over parts of the survey. The preliminary field tests and constant monitoring of data quality and parameter adjustment allowed 108 km of excellent crustal data to be obtained.

This dataset, along with two others from the central and western Mojave, was used to constrain rock properties and the physical condition of the crust. The multi-offset analysis proceeded in two steps. First, an increase in reflection peak frequency with offset is indicative of a thinly layered reflector. The thickness and velocity contrast of the layering can be calculated from the spectral dispersion, to discriminate between structures resulting from broad scale or local effects. Second, the amplitude effects at different offsets of P-P scattering from weak elastic heterogeneities indicate whether the signs of the changes in density, rigidity, and Lame's parameter at the reflector agree or are opposed. The effects of reflection generation and propagation in a heterogeneous, anisotropic crust were contained by the design of the experiment and the simplicity of the observed amplitude and frequency trends. Multi-offset spectra and amplitude trend stacks of the three Mojave Desert datasets suggest that the most reflective structures in the middle crust are strong Poisson's ratio (σ) contrasts. Porous zones or the juxtaposition of units of mutually distant origin are indicated. Heterogeneities in σ increase towards the top of a basal crustal zone at ~22 km depth. The transition to the basal zone and to the mantle include increases in σ. The Moho itself includes ~400 m layering having a velocity higher than that of the uppermost mantle. The Moho maintains the same configuration across the Mojave despite 5 km of crustal thinning near the Colorado River. This indicates that Miocene extension there either thinned just the basal zone, or that the basal zone developed regionally after the extensional event.

Projections in a normed linear space and a generalization of the pseudo-inverse

The concept of a "projection function" in a finite-dimensional real or complex normed linear space H (the function P_M which carries every element into the closest element of a given subspace M) is set forth and examined.

If dim M = dim H - 1, then P_M is linear. If P_N is linear for all k-dimensional subspaces N, where 1 ≤ k < dim M, then P_M is linear.

The projective bound Q, defined to be the supremum of the operator norm of P_M for all subspaces, is in the range 1 ≤ Q < 2, and these limits are the best possible. For norms with Q = 1, P_M is always linear, and a characterization of those norms is given.

If H also has an inner product (defined independently of the norm), so that a dual norm can be defined, then when P_M is linear its adjoint P_M^H is the projection on (kernel P_M)^⊥ by the dual norm. The projective bounds of a norm and its dual are equal.

The notion of a pseudo-inverse F⁺ of a linear transformation F is extended to non-Euclidean norms. The distance from F to the set of linear transformations G of lower rank (in the sense of the operator norm ∥F - G∥) is c/∥F⁺∥, where c = 1 if the range of F fills its space, and 1 ≤ c < Q otherwise. The norms on both domain and range spaces have Q = 1 if and only if (F⁺)⁺ = F for every F. This condition is also sufficient to prove that we have (F⁺)^H = (F^H)⁺, where the latter pseudo-inverse is taken using dual norms.

In all results, the real and complex cases are handled in a completely parallel fashion.

Expression of eph-family receptor tyrosine kinases and ephrins in the tadpole of the frog Xenopus laevis, and possible roles in the development of retinotectal topography

Assembling a nervous system requires exquisite specificity in the construction of neuronal connectivity. One method by which such specificity is implemented is the presence of chemical cues within the tissues, differentiating one region from another, and the presence of receptors for those cues on the surface of neurons and their axons that are navigating within this cellular environment.

Connections from one part of the nervous system to another often take the form of a topographic mapping. One widely studied model system that involves such a mapping is the vertebrate retinotectal projection-the set of connections between the eye and the optic tectum of the midbrain, which is the primary visual center in non-mammals and is homologous to the superior colliculus in mammals. In this projection the two-dimensional surface of the retina is mapped smoothly onto the two-dimensional surface of the tectum, such that light from neighboring points in visual space excites neighboring cells in the brain. This mapping is implemented at least in part via differential chemical cues in different regions of the tectum.

The Eph family of receptor tyrosine kinases and their cell-surface ligands, the ephrins, have been implicated in a wide variety of processes, generally involving cellular movement in response to extracellular cues. In particular, they possess expression patterns-i.e., complementary gradients of receptor in retina and ligand in tectum- and in vitro and in vivo activities and phenotypes-i.e., repulsive guidance of axons and defective mapping in mutants, respectively-consistent with the long-sought retinotectal chemical mapping cues.

The tadpole of Xenopus laevis, the South African clawed frog, is advantageous for in vivo retinotectal studies because of its transparency and manipulability. However, neither the expression patterns nor the retinotectal roles of these proteins have been well characterized in this system. We report here comprehensive descriptions in swimming stage tadpoles of the messenger RNA expression patterns of eleven known Xenopus Eph and ephrin genes, including xephrin-A3, which is novel, and xEphB2, whose expression pattern has not previously been published in detail. We also report the results of in vivo protein injection perturbation studies on Xenopus retinotectal topography, which were negative, and of in vitro axonal guidance assays, which suggest a previously unrecognized attractive activity of ephrins at low concentrations on retinal ganglion cell axons. This raises the possibility that these axons find their correct targets in part by seeking out a preferred concentration of ligands appropriate to their individual receptor expression levels, rather than by being repelled to greater or lesser degrees by the ephrins but attracted by some as-yet-unknown cue(s).

Seismic structure along transitions from flat to normal subduction: central Mexico, southern Peru, and southwest Japan

The fine-scale seismic structure of the central Mexico, southern Peru, and southwest Japan subduction zones is studied using intraslab earthquakes recorded by temporary and permanent regional seismic arrays. The morphology of the transition from flat to normal subduction is explored in central Mexico and southern Peru, while in southwest Japan the spatial coincidence of a thin ultra-slow velocity layer (USL) atop the flat slab with locations of slow slip events (SSEs) is explored. This USL is also observed in central Mexico and southern Peru, where its lateral extent is used as one constraint on the nature of the flat-to-normal transitions.

In western central Mexico, I find an edge to this USL which is coincident with the western boundary of the projected Orozco Fracture Zone (OFZ) region. Forward modeling of the 2D structure of the subducted Cocos plate using a finite-difference algorithm provides constraints on the velocity and geometry of the slab’s seismic structure in this region and confirms the location of the USL edge. I propose that the Cocos slab is currently fragmenting into a North Cocos plate and a South Cocos plate along the projection of the OFZ, by a process analogous to that which occurred when the Rivera plate separated from the proto-Cocos plate 10 Ma.

In eastern central Mexico, observations of a sharp transition in slab dip near the abrupt end of the Trans Mexican Volcanic Belt (TMVB) suggest a possible slab tear located within the subducted South Cocos plate. The eastern lateral extent of the USL is found to be coincident with these features and with the western boundary of a zone of decreased seismicity, indicating a change in structure which I interpret as evidence of a possible tear. Analysis of intraslab seismicity patterns and focal mechanism orientations and faulting types provides further support for a possible tear in the South Cocos slab. This potential tear, together with the tear along the projection of the OFZ to the northwest, indicates a slab rollback mechanism in which separate slab segments move independently, allowing for mantle flow between the segments.

In southern Peru, observations of a gradual increase in slab dip coupled with a lack of any gaps or vertical offsets in the intraslab seismicity suggest a smooth contortion of the slab. Concentrations of focal mechanisms at orientations which are indicative of slab bending are also observed along the change in slab geometry. The lateral extent of the USL atop the horizontal Nazca slab is found to be coincident with the margin of the projected linear continuation of the subducting Nazca Ridge, implying a causal relationship, but not a slab tear. Waveform modeling of the 2D structure in southern Peru provides constraints on the velocity and geometry of the slab’s seismic structure and confirms the absence of any tears in the slab.

In southwest Japan, I estimate the location of a possible USL along the Philippine Sea slab surface and find this region of low velocity to be coincident with locations of SSEs that have occurred in this region. I interpret the source of the possible USL in this region as fluids dehydrated from the subducting plate, forming a high pore-fluid pressure layer, which would be expected to decrease the coupling on the plate interface and promote SSEs.

Density functional theory embedding for correlated wavefunctions

Methods that exploit the intrinsic locality of molecular interactions show significant promise in making tractable the electronic structure calculation of large-scale systems. In particular, embedded density functional theory (e-DFT) offers a formally exact approach to electronic structure calculations in which the interactions between subsystems are evaluated in terms of their electronic density. In the following dissertation, methodological advances of embedded density functional theory are described, numerically tested, and applied to real chemical systems.

First, we describe an e-DFT protocol in which the non-additive kinetic energy component of the embedding potential is treated exactly. Then, we present a general implementation of the exact calculation of the non-additive kinetic potential (NAKP) and apply it to molecular systems. We demonstrate that the implementation using the exact NAKP is in excellent agreement with reference Kohn-Sham calculations, whereas the approximate functionals lead to qualitative failures in the calculated energies and equilibrium structures.

Next, we introduce density-embedding techniques to enable the accurate and stable calculation of correlated wavefunction (CW) in complex environments. Embedding potentials calculated using e-DFT introduce the effect of the environment on a subsystem for CW calculations (WFT-in-DFT). We demonstrate that WFT-in-DFT calculations are in good agreement with CW calculations performed on the full complex.

We significantly improve the numerics of the algorithm by enforcing orthogonality between subsystems by introduction of a projection operator. Utilizing the projection-based embedding scheme, we rigorously analyze the sources of error in quantum embedding calculations in which an active subsystem is treated using CWs, and the remainder using density functional theory. We show that the embedding potential felt by the electrons in the active subsystem makes only a small contribution to the error of the method, whereas the error in the nonadditive exchange-correlation energy dominates. We develop an algorithm which corrects this term and demonstrate the accuracy of this corrected embedding scheme.

Kinetic theory of normal quantum fluids

Close to equilibrium, a normal Bose or Fermi fluid can be described by an exact kinetic equation whose kernel is nonlocal in space and time. The general expression derived for the kernel is evaluated to second order in the interparticle potential. The result is a wavevector- and frequency-dependent generalization of the linear Uehling-Uhlenbeck kernel with the Born approximation cross section.

The theory is formulated in terms of second-quantized phase space operators whose equilibrium averages are the n-particle Wigner distribution functions. Convenient expressions for the commutators and anticommutators of the phase space operators are obtained. The two-particle equilibrium distribution function is analyzed in terms of momentum-dependent quantum generalizations of the classical pair distribution function h(k) and direct correlation function c(k). The kinetic equation is presented as the equation of motion of a two -particle correlation function, the phase space density-density anticommutator, and is derived by a formal closure of the quantum BBGKY hierarchy. An alternative derivation using a projection operator is also given. It is shown that the method used for approximating the kernel by a second order expansion preserves all the sum rules to the same order, and that the second-order kernel satisfies the appropriate positivity and symmetry conditions.

Discrete Modeling of Granular Media: A NURBS-based Approach

This dissertation is concerned with the development of a new discrete element method (DEM) based on Non-Uniform Rational Basis Splines (NURBS). With NURBS, the new DEM is able to capture sphericity and angularity, the two particle morphological measures used in characterizing real grain geometries. By taking advantage of the parametric nature of NURBS, the Lipschitzian dividing rectangle (DIRECT) global optimization procedure is employed as a solution procedure to the closest-point projection problem, which enables the contact treatment of non-convex particles. A contact dynamics (CD) approach to the NURBS-based discrete method is also formulated. By combining particle shape flexibility, properties of implicit time-integration, and non-penetrating constraints, we target applications in which the classical DEM either performs poorly or simply fails, i.e., in granular systems composed of rigid or highly stiff angular particles and subjected to quasistatic or dynamic flow conditions. The CD implementation is made simple by adopting a variational framework, which enables the resulting discrete problem to be readily solved using off-the-shelf mathematical programming solvers. The capabilities of the NURBS-based DEM are demonstrated through 2D numerical examples that highlight the effects of particle morphology on the macroscopic response of granular assemblies under quasistatic and dynamic flow conditions, and a 3D characterization of material response in the shear band of a real triaxial specimen.

Development and Application of Embedding Methods for the Simulation of Large Chemical Systems

The high computational cost of correlated wavefunction theory (WFT) calculations has motivated the development of numerous methods to partition the description of large chemical systems into smaller subsystem calculations. For example, WFT-in-DFT embedding methods facilitate the partitioning of a system into two subsystems: a subsystem A that is treated using an accurate WFT method, and a subsystem B that is treated using a more efficient Kohn-Sham density functional theory (KS-DFT) method. Representation of the interactions between subsystems is non-trivial, and often requires the use of approximate kinetic energy functionals or computationally challenging optimized effective potential calculations; however, it has recently been shown that these challenges can be eliminated through the use of a projection operator. This dissertation describes the development and application of embedding methods that enable accurate and efficient calculation of the properties of large chemical systems.

Chapter 1 introduces a method for efficiently performing projection-based WFT-in-DFT embedding calculations on large systems. This is accomplished by using a truncated basis set representation of the subsystem A wavefunction. We show that naive truncation of the basis set associated with subsystem A can lead to large numerical artifacts, and present an approach for systematically controlling these artifacts.

Chapter 2 describes the application of the projection-based embedding method to investigate the oxidative stability of lithium-ion batteries. We study the oxidation potentials of mixtures of ethylene carbonate (EC) and dimethyl carbonate (DMC) by using the projection-based embedding method to calculate the vertical ionization energy (IE) of individual molecules at the CCSD(T) level of theory, while explicitly accounting for the solvent using DFT. Interestingly, we reveal that large contributions to the solvation properties of DMC originate from quadrupolar interactions, resulting in a much larger solvent reorganization energy than that predicted using simple dielectric continuum models. Demonstration that the solvation properties of EC and DMC are governed by fundamentally different intermolecular interactions provides insight into key aspects of lithium-ion batteries, with relevance to electrolyte decomposition processes, solid-electrolyte interphase formation, and the local solvation environment of lithium cations.

Contribution of the temporoammonic pathway to hippocampal processing

The temporoammonic (TA) pathway is the direct, monosynaptic projection from layer III of entorhinal cortex to the distal dendritic region of area CA1 of the hippo­ campus. Although this pathway has been implicated in various functions, such as memory encoding and retrieval, spatial navigation, generation of oscillatory activity, and control of hippocampal excitability, the details of its physiology are not well understood. In this thesis, I examine the contribution of the TA pathway to hippocampal processing. I find that, as has been previously reported, the TA pathway includes both excitatory, glutamatergic components and inhibitory, GABAergic components. Several new discoveries are reported in this thesis. I show that the TA pathway is subject to forms of short-term activity-dependent regulation, including paired-pulse and frequency­ dependent plasticity, similar to other hippocampal pathways such as the Schaffer collateral (SC) input from CA3 to CA1. The TA pathway provides a strongly excitatory input to stratum radiatum giant cells of CA1. The excitatory component of the TA pathway undergoes a long-lasting decrease in synaptic strength following low-frequency stimulation in a manner partially dependent on the activation of NMDA receptors. High­ frequency activation of the TA pathway recruits a feedforward inhibition that can prevent CA1 pyramidal cells from spiking in response to SC input; this spike-blocking effect shows that the TA pathway can act to regulate information flow through the hippocampal trisynaptic pathway.

On the Cesari fixed point method in a Banach space

In a paper published in 1961, L. Cesari [1] introduces a method which extends certain earlier existence theorems of Cesari and Hale ([2] to [6]) for perturbation problems to strictly nonlinear problems. Various authors ([1], [7] to [15]) have now applied this method to nonlinear ordinary and partial differential equations. The basic idea of the method is to use the contraction principle to reduce an infinite-dimensional fixed point problem to a finite-dimensional problem which may be attacked using the methods of fixed point indexes.

The following is my formulation of the Cesari fixed point method:

Let B be a Banach space and let S be a finite-dimensional linear subspace of B. Let P be a projection of B onto S and suppose Г≤B such that pГ is compact and such that for every x in PГ, P^-1x∩Г is closed. Let W be a continuous mapping from Г into B. The Cesari method gives sufficient conditions for the existence of a fixed point of W in Г.

Let I denote the identity mapping in B. Clearly y = Wy for some y in Г if and only if both of the following conditions hold:

(i) Py = PWy.

(ii) y = (P + (I - P)W)y.

Definition. The Cesari fixed paint method applies to (Г, W, P) if and only if the following three conditions are satisfied:

(1) For each x in PГ, P + (I - P)W is a contraction from P^-1x∩Г into itself. Let y(x) be that element (uniqueness follows from the contraction principle) of P^-1x∩Г which satisfies the equation y(x) = Py(x) + (I-P)Wy(x).

(2) The function y just defined is continuous from PГ into B.

(3) There are no fixed points of PWy on the boundary of PГ, so that the (finite- dimensional) fixed point index i(PWy, int PГ) is defined.

Definition. If the Cesari fixed point method applies to (Г, W, P) then define i(Г, W, P) to be the index i(PWy, int PГ).

The three theorems of this thesis can now be easily stated.

Theorem 1 (Cesari). If i(Г, W, P) is defined and i(Г, W, P) ≠0, then there is a fixed point of W in Г.

Theorem 2. Let the Cesari fixed point method apply to both (Г, W, P₁) and (Г, W, P₂). Assume that P₂P₁=P₁P₂=P₁ and assume that either of the following two conditions holds:

(1) For every b in B and every z in the range of P₂, we have that ‖b=P₂b‖ ≤ ‖b-z‖

(2)P₂Г is convex.

Then i(Г, W, P₁) = i(Г, W, P₂).

Theorem 3. If Ω is a bounded open set and W is a compact operator defined on Ω so that the (infinite-dimensional) Leray-Schauder index i_LS(W, Ω) is defined, and if the Cesari fixed point method applies to (Ω, W, P), then i(Ω, W, P) = i_LS(W, Ω).

Theorems 2 and 3 are proved using mainly a homotopy theorem and a reduction theorem for the finite-dimensional and the Leray-Schauder indexes. These and other properties of indexes will be listed before the theorem in which they are used.