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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A two-dimensional, finite-difference model of the oxidation of a uranium carbide fuel pellet

The oxidation of spent uranium carbide fuel, a candidate fuel for Generation IV nuclear reactors, is an important process in its potential reprocessing cycle. However, the oxidation of uranium carbide in air is highly exothermic. A model has therefore been developed to predict the temperature rise, as well as other useful information such as reaction completion times, under different reaction conditions in order to help in deriving safe oxidation conditions. Finite difference-methods are used to model the heat and mass transfer processes occurring during the reaction in two dimensions and are coupled to kinetics found in the literature.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Walking with the Atoms in a Chemical Bond: A Perspective Using Quantum Phase Transition

Phase transitions happen at critical values of the controlling parameters, such as the critical temperature in classical phase transitions, and system critical parameters in the quantum case. However, true criticality happens only at the thermodynamic limit, when the number of particles goes to infinity with constant density. To perform the calculations for the critical parameters, a finite-size scaling approach was developed to extrapolate information from a finite system to the thermodynamic limit. With the advancement in the experimental and theoretical work in the field of ultra-cold systems, particularly trapping and controlling single atomic and molecular systems, one can ask: do finite systems exhibit quantum phase transition? To address this question, finite-size scaling for finite systems was developed to calculate the quantum critical parameters. The recent observation of a quantum phase transition in a single trapped 171 Yb + ion indicates the possibility of quantum phase transitions in finite systems. This perspective focuses on examining chemical processes at ultra-cold temperatures, as quantum phase transitions—particularly the formation and dissociation of chemical bonds—are the basic processes for understanding the whole of chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Ensemble-type numerical uncertainty information from single model integrations

We suggest an algorithm that quantifies the discretization error of time-dependent physical quantities of interest (goals) for numerical models of geophysical fluid dynamics. The goal discretization error is estimated using a sum of weighted local discretization errors. The key feature of our algorithm is that these local discretization errors are interpreted as realizations of a random process. The random process is determined by the model and the flow state. From a class of local error random processes we select a suitable specific random process by integrating the model over a short time interval at different resolutions. The weights of the influences of the local discretization errors on the goal are modeled as goal sensitivities, which are calculated via automatic differentiation. The integration of the weighted realizations of local error random processes yields a posterior ensemble of goal approximations from a single run of the numerical model. From the posterior ensemble we derive the uncertainty information of the goal discretization error. This algorithm bypasses the requirement of detailed knowledge about the models discretization to generate numerical error estimates. The algorithm is evaluated for the spherical shallow-water equations. For two standard test cases we successfully estimate the error of regional potential energy, track its evolution, and compare it to standard ensemble techniques. The posterior ensemble shares linear-error-growth properties with ensembles of multiple model integrations when comparably perturbed. The posterior ensemble numerical error estimates are of comparable size as those of a stochastic physics ensemble.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Multiqubit noise deconvolution and characterization

We present a noise deconvolution technique for obtaining noiseless expectation values of noisy observables at the output of multiqubit quantum channels. For any number of qubits or in the presence of correlations, our protocol applies to any mathematically invertible noise model, even when its inverse map is not physically implementable, i.e., when it is neither completely positive nor trace preserving. For a generic observable affected by Pauli noise it provides a quadratic speedup, always producing a rescaling of its Pauli basis components. We show that it is still possible to achieve the deconvolution while experimentally estimating the noise parameters, whenever these are unknown (bypassing resource-heavy techniques such as quantum process tomography). We provide a simulation, with examples for both Pauli and non-Pauli channels.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Microwave-driven coherent operation of a semiconductor quantum dot charge qubit

An intuitive realization of a qubit is an electron charge at two well-defined positions of a double quantum dot. The qubit is simple and has the potential for high-speed operation because of its strong coupling to electric fields. But, charge noise also couples strongly to this qubit, resulting in rapid dephasing at all but one special operating point called the ‘sweet spot’. In previous studies d.c. voltage pulses have been used to manipulate semiconductor charge qubits but did not achieve high-fidelity control, because d.c. gating requires excursions away from the sweet spot. Here, by using resonant a.c. microwave driving we achieve fast (greater than gigahertz) and universal single qubit rotations of a semiconductor charge qubit. The Z-axis rotations of the qubit are well protected at the sweet spot, and we demonstrate the same protection for rotations about arbitrary axes in the X–Y plane of the qubit Bloch sphere. We characterize the qubit operation using two tomographic approaches: standard process tomography and gate set tomography. Moreover, both methods consistently yield process fidelities greater than 86% with respect to a universal set of unitary single-qubit operations.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

TU-EF-BRA-00: MR Basics I

NMR, and Proton Density MRI of the 1D Patient - Anthony Wolbarst Net Voxel Magnetization, m(x,t). T1-MRI; The MRI Device - Lisa Lemen ‘Classical’ NMR; FID Imaging in 1D via k-Space - Nathan Yanasak Spin-Echo; S-E/Spin Warp in a 2D Slice - Ronald Price Magnetic resonance imaging not only reveals the structural, anatomic details of the body, as does CT, but also it can provide information on the physiological status and pathologies of its tissues, like nuclear medicine. It can display high-quality slice and 3D images of organs and vessels viewed from any perspective, with resolution better than 1 mm. MRI is perhaps most extraordinary and notable for the plethora of ways in which it can create unique forms of image contrast, reflective of fundamentally different biophysical phenomena. As with ultrasound, there is no risk from ionizing radiation to the patient or staff, since no X-rays or radioactive nuclei are involved. Instead, MRI harnesses magnetic fields and radio waves to probe the stable nuclei of the ordinary hydrogen atoms (isolated protons) occurring in water and lipid molecules within and around cells. MRI consists, in essence, of creating spatial maps of the electromagnetic environments around these hydrogen nuclei. Spatial variations in the proton milieus can be related to clinical differences in the biochemical and physiological properties and conditions of the associated tissues. Imaging of proton density (PD), and of the tissue proton spin relaxation times known as T1 and T2, all can reveal important clinical information, but they do so with approaches so dissimilar from one another that each is chosen for only certain clinical situations. T1 and T2 in a voxel are determined by different aspects of the rotations and other motions of the water and lipid molecules involved, as constrained by the local biophysical surroundings within and between its cells – and they, in turn, depend on the type of tissue and its state of health. Three other common applications of MRI exploit its capability to detect and image distinct movements of fluids: MR angiography (MRA), which rivals CT angiography but often requires no contrast medium, monitors the bulk flow of blood; functional MRI (f MRI), distinguishes the perfusion of oxygenated blood from that of de-oxygenated, and lights up parts of the brain that are activated by a stimulus, rather like PET; and diffusion tensor imaging (DTI) indicates the diffusion of free water along tracts of axons, thereby bringing nerve trunks into view. There are variants on all of these themes, and on others as well. Magnetic Resonance Spectroscopy (MRS), for example, can perform non-invasive ‘virtual biopsies’ that allow identification of certain cancers and other lesions. And an MRI-guided needle biopsy can sample brain tissue from a region only millimeters in dimensions. MRI, however, involves deeper and more complex aspects of physics, technology, and biology than do most other imaging modalities, and it is widely considered to be correspondingly more difficult to learn. We could probably cover all of this rather comprehensively if we had 50 hours available rather than 2 ̶ but, to paraphrase a former Secretary of Defense, you tell your story in the time you have allotted. The four presenters and another physicist, Kevin King from GE, have combined their efforts to co-author a single slide show that describes essentials of MRI as simply as possible. It is obviously far from thorough, but hopefully it will succeed in explaining some of the basics in a simplified but still valid fashion; in providing a taste of the numerous capabilities and complexities of the modality; and in whetting your appetite to learn more. Part I. NMR, and Proton Density MRI of the 1D Patient (Wolbarst), begins with an introductory case study that illustrates a half dozen ways in which MRI provides valuable clinical information. It then explores the nuclear magnetic resonance (NMR) phenomenon, which underlies MRI. NMR can be introduced with either of two approaches. In the first, one thinks (loosely) of the nuclei of hydrogen atoms as (rotating and charged and therefore) magnetic objects, whose spin-axes tend to align in a strong external magnetic field, much like a compass needle. As with the Bohr atom, this spin-up/spin-down picture is a highly abridged version of the full quantum mechanical treatment, but still it leads to some useful, legitimate pictures of the NMR process occurring within a voxel: When RF photons of the correct (Larmor) frequency elevate protons in a fixed magnetic field out of their lower-energy spin state into the upper, the NMR phenomenon is indicated by the detectable absorption of RF power. With the addition of a linear gradient field along a multi-voxel, one-dimensional patient/phantom, as well, we can determine the water content of each compartment – an example of a real MRI study, albeit in 1D. Part I concludes with a discussion of the net magnetization at position x, m0(x), under conditions of dynamic thermal equilibrium, which leads into: Part II. Net Voxel Magnetization, m(x,t); T1-MRI; The MRI Device (Lemen), investigates the biophysics of the form of proton spin relaxation process characterized by the time T1. It then moves on to the creation of an MR image that displays the spatial variation in the values of this clinically relevant parameter, again in 1D. Finally, the design and workings of a clinical MRI machine are sketched, in preparation for: Part III. ‘Classical’ NMR; FID Imaging in 1D via k-Space (Yanasak) presents the second standard approach to NMR and MRI, the classical model. It focuses on the time dependence of the net nuclear magnetization, m(x,t), the overall magnetic field generated by the cohort of protons in the voxel at position x. Quite remarkably, this nuclear net magnetization itself acts in a strong magnetic field like a gyroscope in a gravitational field. This tack is better for explaining Free Induction Decay (FID), which involves a brief introduction to the Fourier transform and k-space. This leads to conventional Spin-Echo (S-E) reconstruction techniques for creating clinical images from raw data, and sets the stage for: Part IV. Spin-Echo; S-E / Spin Warp in a 2D Slice (Price) discusses application of the S- E sequence of radiofrequency pulses and gradient magnetic fields to the 1D patient. T2 is introduced but not explained. This Part also considers how to manipulate the image acquisition parameters so as to generate clinical pictures with contrast dominated by spatial variations in PD, T1, or T2. We conclude by demonstrating the spin-warp approach to imaging in 2D with a simple 2×2, 4-voxel example. Much of this material is presented in more detail in the chapter “MRI of the One-dimensional Patient, Part I”, in Advances in Medical Physics, Vol 5 (2014). Copies are on display at the Medical Physics Publishing booth. Learning Objectives: The participant will learn about the processes of NMR and T1 spin relaxation in a tissue voxel in a uniform magnetic field. The participant will learn about combining spin-up/spin-down NMR and T1 processes with a linear gradient to effect frequency-encoding of voxel spatial position. This approach can be used to create proton density and T1 MRI maps, respectively, of the contents of multi-voxel 1D phantoms. The participant will learn about how the ‘classical’ model of NMR it can generate Free Induction Decay (FID) images of 1D phantoms, which involves the use of the Fourier transform in k-space. This can lead simply into standard Spin-Echo images. The participant will learn about extending Spin-Echo imaging into 2 and more dimensions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

TU-EF-BRA-01: NMR and Proton Density MRI of the 1D Patient

NMR, and Proton Density MRI of the 1D Patient - Anthony Wolbarst Net Voxel Magnetization, m(x,t). T1-MRI; The MRI Device - Lisa Lemen ‘Classical’ NMR; FID Imaging in 1D via k-Space - Nathan Yanasak Spin-Echo; S-E/Spin Warp in a 2D Slice - Ronald Price Magnetic resonance imaging not only reveals the structural, anatomic details of the body, as does CT, but also it can provide information on the physiological status and pathologies of its tissues, like nuclear medicine. It can display high-quality slice and 3D images of organs and vessels viewed from any perspective, with resolution better than 1 mm. MRI is perhaps most extraordinary and notable for the plethora of ways in which it can create unique forms of image contrast, reflective of fundamentally different biophysical phenomena. As with ultrasound, there is no risk from ionizing radiation to the patient or staff, since no X-rays or radioactive nuclei are involved. Instead, MRI harnesses magnetic fields and radio waves to probe the stable nuclei of the ordinary hydrogen atoms (isolated protons) occurring in water and lipid molecules within and around cells. MRI consists, in essence, of creating spatial maps of the electromagnetic environments around these hydrogen nuclei. Spatial variations in the proton milieus can be related to clinical differences in the biochemical and physiological properties and conditions of the associated tissues. Imaging of proton density (PD), and of the tissue proton spin relaxation times known as T1 and T2, all can reveal important clinical information, but they do so with approaches so dissimilar from one another that each is chosen for only certain clinical situations. T1 and T2 in a voxel are determined by different aspects of the rotations and other motions of the water and lipid molecules involved, as constrained by the local biophysical surroundings within and between its cells – and they, in turn, depend on the type of tissue and its state of health. Three other common applications of MRI exploit its capability to detect and image distinct movements of fluids: MR angiography (MRA), which rivals CT angiography but often requires no contrast medium, monitors the bulk flow of blood; functional MRI ( f MRI), distinguishes the perfusion of oxygenated blood from that of de-oxygenated, and lights up parts of the brain that are activated by a stimulus, rather like PET; and diffusion tensor imaging (DTI) indicates the diffusion of free water along tracts of axons, thereby bringing nerve trunks into view. There are variants on all of these themes, and on others as well. Magnetic Resonance Spectroscopy (MRS), for example, can perform non-invasive ‘virtual biopsies’ that allow identification of certain cancers and other lesions. And an MRI-guided needle biopsy can sample brain tissue from a region only millimeters in dimensions. MRI, however, involves deeper and more complex aspects of physics, technology, and biology than do most other imaging modalities, and it is widely considered to be correspondingly more difficult to learn. We could probably cover all of this rather comprehensively if we had 50 hours available rather than 2 ̶ but, to paraphrase a former Secretary of Defense, you tell your story in the time you have allotted. The four presenters and another physicist, Kevin King from GE, have combined their efforts to co-author a single slide show that describes essentials of MRI as simply as possible. It is obviously far from thorough, but hopefully it will succeed in explaining some of the basics in a simplified but still valid fashion; in providing a taste of the numerous capabilities and complexities of the modality; and in whetting your appetite to learn more. Part I. NMR, and Proton Density MRI of the 1D Patient (Wolbarst), begins with an introductory case study that illustrates a half dozen ways in which MRI provides valuable clinical information. It then explores the nuclear magnetic resonance (NMR) phenomenon, which underlies MRI. NMR can be introduced with either of two approaches. In the first, one thinks (loosely) of the nuclei of hydrogen atoms as (rotating and charged and therefore) magnetic objects, whose spin-axes tend to align in a strong external magnetic field, much like a compass needle. As with the Bohr atom, this spin-up/spin-down picture is a highly abridged version of the full quantum mechanical treatment, but still it leads to some useful, legitimate pictures of the NMR process occurring within a voxel: When RF photons of the correct (Larmor) frequency elevate protons in a fixed magnetic field out of their lower-energy spin state into the upper, the NMR phenomenon is indicated by the detectable absorption of RF power. With the addition of a linear gradient field along a multi-voxel, one-dimensional patient/phantom, as well, we can determine the water content of each compartment – an example of a real MRI study, albeit in 1D. Part I concludes with a discussion of the net magnetization at position x, m0(x), under conditions of dynamic thermal equilibrium, which leads into: Part II. Net Voxel Magnetization, m(x,t); T1-MRI; The MRI Device (Lemen), investigates the biophysics of the form of proton spin relaxation process characterized by the time T1. It then moves on to the creation of an MR image that displays the spatial variation in the values of this clinically relevant parameter, again in 1D. Finally, the design and workings of a clinical MRI machine are sketched, in preparation for: Part III. ‘Classical’ NMR; FID Imaging in 1D via k-Space (Yanasak) presents the second standard approach to NMR and MRI, the classical model. It focuses on the time dependence of the net nuclear magnetization, m(x,t), the overall magnetic field generated by the cohort of protons in the voxel at position x. Quite remarkably, this nuclear net magnetization itself acts in a strong magnetic field like a gyroscope in a gravitational field. This tack is better for explaining Free Induction Decay (FID), which involves a brief introduction to the Fourier transform and k-space. This leads to conventional Spin-Echo (S-E) reconstruction techniques for creating clinical images from raw data, and sets the stage for: Part IV. Spin-Echo; S-E / Spin Warp in a 2D Slice (Price) discusses application of the S- E sequence of radiofrequency pulses and gradient magnetic fields to the 1D patient. T2 is introduced but not explained. This Part also considers how to manipulate the image acquisition parameters so as to generate clinical pictures with contrast dominated by spatial variations in PD, T1, or T2. We conclude by demonstrating the spin-warp approach to imaging in 2D with a simple 2×2, 4-voxel example. Much of this material is presented in more detail in the chapter “MRI of the One-dimensional Patient, Part I”, in Advances in Medical Physics, Vol 5 (2014). Copies are on display at the Medical Physics Publishing booth. Learning Objectives: The participant will learn about the processes of NMR and T1 spin relaxation in a tissue voxel in a uniform magnetic field. The participant will learn about combining spin-up/spin-down NMR and T1 processes with a linear gradient to effect frequency-encoding of voxel spatial position. This approach can be used to create proton density and T1 MRI maps, respectively, of the contents of multi-voxel 1D phantoms. The participant will learn about how the ‘classical’ model of NMR it can generate Free Induction Decay (FID) images of 1D phantoms, which involves the use of the Fourier transform in k-space. This can lead simply into standard Spin-Echo images. The participant will learn about extending Spin-Echo imaging into 2 and more dimensions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

TU-EF-BRA-02: Longitudinal Proton Spin Relaxation and T1-Imaging

NMR, and Proton Density MRI of the 1D Patient - Anthony Wolbarst Net Voxel Magnetization, m(x,t). T1-MRI; The MRI Device - Lisa Lemen ‘Classical’ NMR; FID Imaging in 1D via k-Space - Nathan Yanasak Spin-Echo; S-E/Spin Warp in a 2D Slice - Ronald Price Magnetic resonance imaging not only reveals the structural, anatomic details of the body, as does CT, but also it can provide information on the physiological status and pathologies of its tissues, like nuclear medicine. It can display high-quality slice and 3D images of organs and vessels viewed from any perspective, with resolution better than 1 mm. MRI is perhaps most extraordinary and notable for the plethora of ways in which it can create unique forms of image contrast, reflective of fundamentally different biophysical phenomena. As with ultrasound, there is no risk from ionizing radiation to the patient or staff, since no X-rays or radioactive nuclei are involved. Instead, MRI harnesses magnetic fields and radio waves to probe the stable nuclei of the ordinary hydrogen atoms (isolated protons) occurring in water and lipid molecules within and around cells. MRI consists, in essence, of creating spatial maps of the electromagnetic environments around these hydrogen nuclei. Spatial variations in the proton milieus can be related to clinical differences in the biochemical and physiological properties and conditions of the associated tissues. Imaging of proton density (PD), and of the tissue proton spin relaxation times known as T1 and T2, all can reveal important clinical information, but they do so with approaches so dissimilar from one another that each is chosen for only certain clinical situations. T1 and T2 in a voxel are determined by different aspects of the rotations and other motions of the water and lipid molecules involved, as constrained by the local biophysical surroundings within and between its cells – and they, in turn, depend on the type of tissue and its state of health. Three other common applications of MRI exploit its capability to detect and image distinct movements of fluids: MR angiography (MRA), which rivals CT angiography but often requires no contrast medium, monitors the bulk flow of blood; functional MRI ( f MRI), distinguishes the perfusion of oxygenated blood from that of de-oxygenated, and lights up parts of the brain that are activated by a stimulus, rather like PET; and diffusion tensor imaging (DTI) indicates the diffusion of free water along tracts of axons, thereby bringing nerve trunks into view. There are variants on all of these themes, and on others as well. Magnetic Resonance Spectroscopy (MRS), for example, can perform non-invasive ‘virtual biopsies’ that allow identification of certain cancers and other lesions. And an MRI-guided needle biopsy can sample brain tissue from a region only millimeters in dimensions. MRI, however, involves deeper and more complex aspects of physics, technology, and biology than do most other imaging modalities, and it is widely considered to be correspondingly more difficult to learn. We could probably cover all of this rather comprehensively if we had 50 hours available rather than 2 ̶ but, to paraphrase a former Secretary of Defense, you tell your story in the time you have allotted. The four presenters and another physicist, Kevin King from GE, have combined their efforts to co-author a single slide show that describes essentials of MRI as simply as possible. It is obviously far from thorough, but hopefully it will succeed in explaining some of the basics in a simplified but still valid fashion; in providing a taste of the numerous capabilities and complexities of the modality; and in whetting your appetite to learn more. Part I. NMR, and Proton Density MRI of the 1D Patient (Wolbarst), begins with an introductory case study that illustrates a half dozen ways in which MRI provides valuable clinical information. It then explores the nuclear magnetic resonance (NMR) phenomenon, which underlies MRI. NMR can be introduced with either of two approaches. In the first, one thinks (loosely) of the nuclei of hydrogen atoms as (rotating and charged and therefore) magnetic objects, whose spin-axes tend to align in a strong external magnetic field, much like a compass needle. As with the Bohr atom, this spin-up/spin-down picture is a highly abridged version of the full quantum mechanical treatment, but still it leads to some useful, legitimate pictures of the NMR process occurring within a voxel: When RF photons of the correct (Larmor) frequency elevate protons in a fixed magnetic field out of their lower-energy spin state into the upper, the NMR phenomenon is indicated by the detectable absorption of RF power. With the addition of a linear gradient field along a multi-voxel, one-dimensional patient/phantom, as well, we can determine the water content of each compartment – an example of a real MRI study, albeit in 1D. Part I concludes with a discussion of the net magnetization at position x, m0(x), under conditions of dynamic thermal equilibrium, which leads into: Part II. Net Voxel Magnetization, m(x,t); T1-MRI; The MRI Device (Lemen), investigates the biophysics of the form of proton spin relaxation process characterized by the time T1. It then moves on to the creation of an MR image that displays the spatial variation in the values of this clinically relevant parameter, again in 1D. Finally, the design and workings of a clinical MRI machine are sketched, in preparation for: Part III. ‘Classical’ NMR; FID Imaging in 1D via k-Space (Yanasak) presents the second standard approach to NMR and MRI, the classical model. It focuses on the time dependence of the net nuclear magnetization, m(x,t), the overall magnetic field generated by the cohort of protons in the voxel at position x. Quite remarkably, this nuclear net magnetization itself acts in a strong magnetic field like a gyroscope in a gravitational field. This tack is better for explaining Free Induction Decay (FID), which involves a brief introduction to the Fourier transform and k-space. This leads to conventional Spin-Echo (S-E) reconstruction techniques for creating clinical images from raw data, and sets the stage for: Part IV. Spin-Echo; S-E / Spin Warp in a 2D Slice (Price) discusses application of the S- E sequence of radiofrequency pulses and gradient magnetic fields to the 1D patient. T2 is introduced but not explained. This Part also considers how to manipulate the image acquisition parameters so as to generate clinical pictures with contrast dominated by spatial variations in PD, T1, or T2. We conclude by demonstrating the spin-warp approach to imaging in 2D with a simple 2×2, 4-voxel example. Much of this material is presented in more detail in the chapter “MRI of the One-dimensional Patient, Part I”, in Advances in Medical Physics, Vol 5 (2014). Copies are on display at the Medical Physics Publishing booth. Learning Objectives: The participant will learn about the processes of NMR and T1 spin relaxation in a tissue voxel in a uniform magnetic field. The participant will learn about combining spin-up/spin-down NMR and T1 processes with a linear gradient to effect frequency-encoding of voxel spatial position. This approach can be used to create proton density and T1 MRI maps, respectively, of the contents of multi-voxel 1D phantoms. The participant will learn about how the ‘classical’ model of NMR it can generate Free Induction Decay (FID) images of 1D phantoms, which involves the use of the Fourier transform in k-space. This can lead simply into standard Spin-Echo images. The participant will learn about extending Spin-Echo imaging into 2 and more dimensions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

TU-EF-BRA-03: Free Induction Decay (without the Decay) and Spin-Echo Imaging

NMR, and Proton Density MRI of the 1D Patient - Anthony Wolbarst Net Voxel Magnetization, m(x,t). T1-MRI; The MRI Device - Lisa Lemen ‘Classical’ NMR; FID Imaging in 1D via k-Space - Nathan Yanasak Spin-Echo; S-E/Spin Warp in a 2D Slice - Ronald Price Magnetic resonance imaging not only reveals the structural, anatomic details of the body, as does CT, but also it can provide information on the physiological status and pathologies of its tissues, like nuclear medicine. It can display high-quality slice and 3D images of organs and vessels viewed from any perspective, with resolution better than 1 mm. MRI is perhaps most extraordinary and notable for the plethora of ways in which it can create unique forms of image contrast, reflective of fundamentally different biophysical phenomena. As with ultrasound, there is no risk from ionizing radiation to the patient or staff, since no X-rays or radioactive nuclei are involved. Instead, MRI harnesses magnetic fields and radio waves to probe the stable nuclei of the ordinary hydrogen atoms (isolated protons) occurring in water and lipid molecules within and around cells. MRI consists, in essence, of creating spatial maps of the electromagnetic environments around these hydrogen nuclei. Spatial variations in the proton milieus can be related to clinical differences in the biochemical and physiological properties and conditions of the associated tissues. Imaging of proton density (PD), and of the tissue proton spin relaxation times known as T1 and T2, all can reveal important clinical information, but they do so with approaches so dissimilar from one another that each is chosen for only certain clinical situations. T1 and T2 in a voxel are determined by different aspects of the rotations and other motions of the water and lipid molecules involved, as constrained by the local biophysical surroundings within and between its cells – and they, in turn, depend on the type of tissue and its state of health. Three other common applications of MRI exploit its capability to detect and image distinct movements of fluids: MR angiography (MRA), which rivals CT angiography but often requires no contrast medium, monitors the bulk flow of blood; functional MRI ( f MRI), distinguishes the perfusion of oxygenated blood from that of de-oxygenated, and lights up parts of the brain that are activated by a stimulus, rather like PET; and diffusion tensor imaging (DTI) indicates the diffusion of free water along tracts of axons, thereby bringing nerve trunks into view. There are variants on all of these themes, and on others as well. Magnetic Resonance Spectroscopy (MRS), for example, can perform non-invasive ‘virtual biopsies’ that allow identification of certain cancers and other lesions. And an MRI-guided needle biopsy can sample brain tissue from a region only millimeters in dimensions. MRI, however, involves deeper and more complex aspects of physics, technology, and biology than do most other imaging modalities, and it is widely considered to be correspondingly more difficult to learn. We could probably cover all of this rather comprehensively if we had 50 hours available rather than 2 ̶ but, to paraphrase a former Secretary of Defense, you tell your story in the time you have allotted. The four presenters and another physicist, Kevin King from GE, have combined their efforts to co-author a single slide show that describes essentials of MRI as simply as possible. It is obviously far from thorough, but hopefully it will succeed in explaining some of the basics in a simplified but still valid fashion; in providing a taste of the numerous capabilities and complexities of the modality; and in whetting your appetite to learn more. Part I. NMR, and Proton Density MRI of the 1D Patient (Wolbarst), begins with an introductory case study that illustrates a half dozen ways in which MRI provides valuable clinical information. It then explores the nuclear magnetic resonance (NMR) phenomenon, which underlies MRI. NMR can be introduced with either of two approaches. In the first, one thinks (loosely) of the nuclei of hydrogen atoms as (rotating and charged and therefore) magnetic objects, whose spin-axes tend to align in a strong external magnetic field, much like a compass needle. As with the Bohr atom, this spin-up/spin-down picture is a highly abridged version of the full quantum mechanical treatment, but still it leads to some useful, legitimate pictures of the NMR process occurring within a voxel: When RF photons of the correct (Larmor) frequency elevate protons in a fixed magnetic field out of their lower-energy spin state into the upper, the NMR phenomenon is indicated by the detectable absorption of RF power. With the addition of a linear gradient field along a multi-voxel, one-dimensional patient/phantom, as well, we can determine the water content of each compartment – an example of a real MRI study, albeit in 1D. Part I concludes with a discussion of the net magnetization at position x, m0(x), under conditions of dynamic thermal equilibrium, which leads into: Part II. Net Voxel Magnetization, m(x,t); T1-MRI; The MRI Device (Lemen), investigates the biophysics of the form of proton spin relaxation process characterized by the time T1. It then moves on to the creation of an MR image that displays the spatial variation in the values of this clinically relevant parameter, again in 1D. Finally, the design and workings of a clinical MRI machine are sketched, in preparation for: Part III. ‘Classical’ NMR; FID Imaging in 1D via k-Space (Yanasak) presents the second standard approach to NMR and MRI, the classical model. It focuses on the time dependence of the net nuclear magnetization, m(x,t), the overall magnetic field generated by the cohort of protons in the voxel at position x. Quite remarkably, this nuclear net magnetization itself acts in a strong magnetic field like a gyroscope in a gravitational field. This tack is better for explaining Free Induction Decay (FID), which involves a brief introduction to the Fourier transform and k-space. This leads to conventional Spin-Echo (S-E) reconstruction techniques for creating clinical images from raw data, and sets the stage for: Part IV. Spin-Echo; S-E / Spin Warp in a 2D Slice (Price) discusses application of the S- E sequence of radiofrequency pulses and gradient magnetic fields to the 1D patient. T2 is introduced but not explained. This Part also considers how to manipulate the image acquisition parameters so as to generate clinical pictures with contrast dominated by spatial variations in PD, T1, or T2. We conclude by demonstrating the spin-warp approach to imaging in 2D with a simple 2×2, 4-voxel example. Much of this material is presented in more detail in the chapter “MRI of the One-dimensional Patient, Part I”, in Advances in Medical Physics, Vol 5 (2014). Copies are on display at the Medical Physics Publishing booth. Learning Objectives: The participant will learn about the processes of NMR and T1 spin relaxation in a tissue voxel in a uniform magnetic field. The participant will learn about combining spin-up/spin-down NMR and T1 processes with a linear gradient to effect frequency-encoding of voxel spatial position. This approach can be used to create proton density and T1 MRI maps, respectively, of the contents of multi-voxel 1D phantoms. The participant will learn about how the ‘classical’ model of NMR it can generate Free Induction Decay (FID) images of 1D phantoms, which involves the use of the Fourier transform in k-space. This can lead simply into standard Spin-Echo images. The participant will learn about extending Spin-Echo imaging into 2 and more dimensions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

TU-EF-BRA-04: Into 2, 3, and 4 Dimensions

NMR, and Proton Density MRI of the 1D Patient - Anthony Wolbarst Net Voxel Magnetization, m(x,t). T1-MRI; The MRI Device - Lisa Lemen ‘Classical’ NMR; FID Imaging in 1D via k-Space - Nathan Yanasak Spin-Echo; S-E/Spin Warp in a 2D Slice - Ronald Price Magnetic resonance imaging not only reveals the structural, anatomic details of the body, as does CT, but also it can provide information on the physiological status and pathologies of its tissues, like nuclear medicine. It can display high-quality slice and 3D images of organs and vessels viewed from any perspective, with resolution better than 1 mm. MRI is perhaps most extraordinary and notable for the plethora of ways in which it can create unique forms of image contrast, reflective of fundamentally different biophysical phenomena. As with ultrasound, there is no risk from ionizing radiation to the patient or staff, since no X-rays or radioactive nuclei are involved. Instead, MRI harnesses magnetic fields and radio waves to probe the stable nuclei of the ordinary hydrogen atoms (isolated protons) occurring in water and lipid molecules within and around cells. MRI consists, in essence, of creating spatial maps of the electromagnetic environments around these hydrogen nuclei. Spatial variations in the proton milieus can be related to clinical differences in the biochemical and physiological properties and conditions of the associated tissues. Imaging of proton density (PD), and of the tissue proton spin relaxation times known as T1 and T2, all can reveal important clinical information, but they do so with approaches so dissimilar from one another that each is chosen for only certain clinical situations. T1 and T2 in a voxel are determined by different aspects of the rotations and other motions of the water and lipid molecules involved, as constrained by the local biophysical surroundings within and between its cells – and they, in turn, depend on the type of tissue and its state of health. Three other common applications of MRI exploit its capability to detect and image distinct movements of fluids: MR angiography (MRA), which rivals CT angiography but often requires no contrast medium, monitors the bulk flow of blood; functional MRI ( f MRI), distinguishes the perfusion of oxygenated blood from that of de-oxygenated, and lights up parts of the brain that are activated by a stimulus, rather like PET; and diffusion tensor imaging (DTI) indicates the diffusion of free water along tracts of axons, thereby bringing nerve trunks into view. There are variants on all of these themes, and on others as well. Magnetic Resonance Spectroscopy (MRS), for example, can perform non-invasive ‘virtual biopsies’ that allow identification of certain cancers and other lesions. And an MRI-guided needle biopsy can sample brain tissue from a region only millimeters in dimensions. MRI, however, involves deeper and more complex aspects of physics, technology, and biology than do most other imaging modalities, and it is widely considered to be correspondingly more difficult to learn. We could probably cover all of this rather comprehensively if we had 50 hours available rather than 2 ̶ but, to paraphrase a former Secretary of Defense, you tell your story in the time you have allotted. The four presenters and another physicist, Kevin King from GE, have combined their efforts to co-author a single slide show that describes essentials of MRI as simply as possible. It is obviously far from thorough, but hopefully it will succeed in explaining some of the basics in a simplified but still valid fashion; in providing a taste of the numerous capabilities and complexities of the modality; and in whetting your appetite to learn more. Part I. NMR, and Proton Density MRI of the 1D Patient (Wolbarst), begins with an introductory case study that illustrates a half dozen ways in which MRI provides valuable clinical information. It then explores the nuclear magnetic resonance (NMR) phenomenon, which underlies MRI. NMR can be introduced with either of two approaches. In the first, one thinks (loosely) of the nuclei of hydrogen atoms as (rotating and charged and therefore) magnetic objects, whose spin-axes tend to align in a strong external magnetic field, much like a compass needle. As with the Bohr atom, this spin-up/spin-down picture is a highly abridged version of the full quantum mechanical treatment, but still it leads to some useful, legitimate pictures of the NMR process occurring within a voxel: When RF photons of the correct (Larmor) frequency elevate protons in a fixed magnetic field out of their lower-energy spin state into the upper, the NMR phenomenon is indicated by the detectable absorption of RF power. With the addition of a linear gradient field along a multi-voxel, one-dimensional patient/phantom, as well, we can determine the water content of each compartment – an example of a real MRI study, albeit in 1D. Part I concludes with a discussion of the net magnetization at position x, m0(x), under conditions of dynamic thermal equilibrium, which leads into: Part II. Net Voxel Magnetization, m(x,t); T1-MRI; The MRI Device (Lemen), investigates the biophysics of the form of proton spin relaxation process characterized by the time T1. It then moves on to the creation of an MR image that displays the spatial variation in the values of this clinically relevant parameter, again in 1D. Finally, the design and workings of a clinical MRI machine are sketched, in preparation for: Part III. ‘Classical’ NMR; FID Imaging in 1D via k-Space (Yanasak) presents the second standard approach to NMR and MRI, the classical model. It focuses on the time dependence of the net nuclear magnetization, m(x,t), the overall magnetic field generated by the cohort of protons in the voxel at position x. Quite remarkably, this nuclear net magnetization itself acts in a strong magnetic field like a gyroscope in a gravitational field. This tack is better for explaining Free Induction Decay (FID), which involves a brief introduction to the Fourier transform and k-space. This leads to conventional Spin-Echo (S-E) reconstruction techniques for creating clinical images from raw data, and sets the stage for: Part IV. Spin-Echo; S-E / Spin Warp in a 2D Slice (Price) discusses application of the S- E sequence of radiofrequency pulses and gradient magnetic fields to the 1D patient. T2 is introduced but not explained. This Part also considers how to manipulate the image acquisition parameters so as to generate clinical pictures with contrast dominated by spatial variations in PD, T1, or T2. We conclude by demonstrating the spin-warp approach to imaging in 2D with a simple 2×2, 4-voxel example. Much of this material is presented in more detail in the chapter “MRI of the One-dimensional Patient, Part I”, in Advances in Medical Physics, Vol 5 (2014). Copies are on display at the Medical Physics Publishing booth. Learning Objectives: The participant will learn about the processes of NMR and T1 spin relaxation in a tissue voxel in a uniform magnetic field. The participant will learn about combining spin-up/spin-down NMR and T1 processes with a linear gradient to effect frequency-encoding of voxel spatial position. This approach can be used to create proton density and T1 MRI maps, respectively, of the contents of multi-voxel 1D phantoms. The participant will learn about how the ‘classical’ model of NMR it can generate Free Induction Decay (FID) images of 1D phantoms, which involves the use of the Fourier transform in k-space. This can lead simply into standard Spin-Echo images. The participant will learn about extending Spin-Echo imaging into 2 and more dimensions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Emergent properties of magnons coupled to microwave photons (Final Technical Report)

Studying the emergent properties of hybrid quantum material platforms holds great promise for advancing quantum technologies and transforming our ability to control quantum mechanical interactions. A key development in recent years is the recognition that magnons – the elementary quanta of spin waves – can serve as fundamental building blocks in quantum systems. Understanding the mechanisms behind the generation and control of hybrid quasiparticles based on magnons could pave the way for engineering new materials for quantum coherent processing and quantum computing. This research project focused on the precise control of light-matter interactions in magnetic hybrid systems and nanostructures, where light is carried by microwave photons and matter by magnons in engineered magnetic metamaterials. Furthermore, we investigated hybridized magnon interactions in magnetic nanostructures and devices. To this end, the project has developed new measurement techniques and systematically studied novel material systems for efficient magnon-photon coupling. A key focus was uncovering the fundamental mechanisms governing magnon-photon and magnon-phonon interactions – critical for utilizing magnons as coherent information transducers between carriers. Specifically, this research addressed: 1. Investigate the dispersion and collective properties of magnon hybrid systems in new material systems. 2. Develop magnonic hybrids with non-zero wavevectors and achieve effective control of magnon-polariton properties through engineered magnonic behaviors. 3. Determine how spin-orbit torques interact with electromagnetic fields in the strong coupling regime. This work generated new insights into the physics of magnonic hybrid systems and their emergent properties by broadening the range of material platforms and measurement techniques used to study magnon-photon and magnon-magnon coupling. The findings deepen our understanding of magnon-polaritons and lay the groundwork for novel spintronic devices with potential applications in quantum information science.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1995

HZETRN: Description of a free-space ion and nucleon transport and shielding computer program

The high-charge-and energy (HZE) transport computer program HZETRN is developed to address the problems of free-space radiation transport and shielding. The HZETRN program is intended specifically for the design engineer who is interested in obtaining fast and accurate dosimetric information for the design and construction of space modules and devices. The program is based on a one-dimensional space-marching formulation of the Boltzmann transport equation with a straight-ahead approximation. The effect of the long-range Coulomb force and electron interaction is treated as a continuous slowing-down process. Atomic (electronic) stopping power coefficients with energies above a few A MeV are calculated by using Bethe's theory including Bragg's rule, Ziegler's shell corrections, and effective charge. Nuclear absorption cross sections are obtained from fits to quantum calculations and total cross sections are obtained with a Ramsauer formalism. Nuclear fragmentation cross sections are calculated with a semiempirical abrasion-ablation fragmentation model. The relation of the final computer code to the Boltzmann equation is discussed in the context of simplifying assumptions. A detailed description of the flow of the computer code, input requirements, sample output, and compatibility requirements for non-VAX platforms are provided.

Wilson, John W.↗
DOE OSTI2019

How Difficult is it to Prepare a Quantum State?

Consider a quantum system prepared in an input state. One wants to drive it into a target state. Assuming classical states and operations as free resources, I identify a geometric cost function which quantifies the difficulty of the protocol in terms of how different it is from a classical process. The quantity determines a lower bound to the number of commuting unitary transformations required to complete the task. Lastly, I then discuss the link between the quantum character of a state preparation and the amount of coherence and quantum correlations that are created in the target state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Experimental sloshing pressure impacts in ensemble domain: Transient and stationary statistical characteristics

The present paper focuses on the analysis of impact pressure registrations from repeated model scale sloshing experiments under harmonic rotational excitation. A series of more than 100 experiments, each one encompassing more than 100 impact events, has been conducted seeking the highest feasible repeatability. Different excitation periods, that cover the main features of the impact dynamics, have been considered in a preliminary screening, describing the main features of the impact dynamics. Since, even under a nominally deterministic excitation, the pressure at each impact is characterized by a high variability, a statistical approach is used treating the impact pressure as a stochastic process. For one selected excitation period, the statistical analysis focuses on the ensemble distribution of the maximum pressure during each impact event. Particular attention is given to the evolution of such distributions, in order to detect the variations in the statistical characteristics of the process. This is achieved by, first, identifying the presence and the length of the transient phase and, second, by characterizing the process at stationary state. The statistics of impact pressure for different peaks are discussed mostly in the ensemble domain. Linking the latter with the time domain analysis is made by checking that the problem can be considered “practically ergodic.” The “practical ergodicity” of the process is dealt with by checking to what extent steady state ensemble statistical information can be obtained from a single long run experiment. Statistical checks for correlation and independence of maximum impact pressures are also carried out to test the hypothesis of independent identically distributed random variables. The method of analysis presented in this paper through the considered example case is general in nature and is considered to be highly portable. In particular, it is considered to allow for a more thorough understanding of non-deterministic events such as those considered herein, by looking at them from a sound statistical perspective. The thorough description of the whole experimental setup makes the presented data suitable for comparison purposes and for validation of theoretical/numerical approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A stochastic perturbation method to generate inflow turbulence in large-eddy simulation models: Application to neutrally stratified atmospheric boundary layers

Despite the variety of existing methods, efficient generation of turbulent inflow conditions for large-eddy simulation (LES) models remains a challenging and active research area. Herein, we extend our previous research on the cell perturbation method, which uses a novel stochastic approach based upon finite amplitude perturbations of the potential temperature field applied within a region near the inflow boundaries of the LES domain [Muñoz-Esparza et al., “Bridging the transition from mesoscale to microscale turbulence in numerical weather prediction models,” Boundary-Layer Meteorol., 153, 409–440 (2014)]. The objective was twofold: (i) to identify the governing parameters of the method and their optimum values and (ii) to generalize the results over a broad range of atmospheric large-scale forcing conditions, U{sub g} = 5 − 25 m s{sup −1}, where U{sub g} is the geostrophic wind. We identified the perturbation Eckert number, Ec=U{sub g}{sup 2}/ρc{sub p}θ{sup ~}{sub pm}, to be the parameter governing the flow transition to turbulence in neutrally stratified boundary layers. Here, θ{sup ~}{sub pm} is the maximum perturbation amplitude applied, c{sub p} is the specific heat capacity at constant pressure, and ρ is the density. The optimal Eckert number was found for nonlinear perturbations allowed by Ec ≈ 0.16, which instigate formation of hairpin-like vortices that most rapidly transition to a developed turbulent state. Larger Ec numbers (linear small-amplitude perturbations) result in streaky structures requiring larger fetches to reach the quasi-equilibrium solution, while smaller Ec numbers lead to buoyancy dominated perturbations exhibiting difficulties for hairpin-like vortices to emerge. Cell perturbations with wavelengths within the inertial range of three-dimensional turbulence achieved identical quasi-equilibrium values of resolved turbulent kinetic energy, q, and Reynolds-shear stress, . In contrast, large-scale perturbations acting at the production range exhibited reduced levels of , due to the formation of coherent streamwise structures, while q was maintained, requiring larger fetches for the turbulent solution to stabilize. Additionally, the cell perturbation method was compared to a synthetic turbulence generator. The proposed stochastic approach provided at least the same efficiency in developing realistic turbulence, while accelerating the formation of large-scales associated with production of turbulent kinetic energy. Also, it is computationally inexpensive and does not require any turbulent information.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The Effect of Diel Temperature and Light Cycles on the Growth of Nannochloropsis oculata in a Photobioreactor Matrix

A matrix of photobioreactors integrated with metabolic sensors was used to examine the combined impact of light and temperature variations on the growth and physiology of the biofuel candidate microalgal species Nannochloropsis oculata. The experiments were performed with algal cultures maintained at a constant 20 °C versus a °15 C to 25 °C diel temperature cycle, where light intensity also followed a diel cycle with a maximum irradiance of 1920 mmol photons m -2 s -1 . No differences in algal growth (Chlorophyll a) were found between the two environmental regimes; however, the metabolic processes responded differently throughout the day to the change in environmental conditions. The variable temperature treatment resulted in greater damage to photosystem II due to the combined effect of strong light and high temperature. Cellular functions responded differently to conditions before midday as opposed to the afternoon, leading to strong hysteresis in dissolved oxygen concentration, quantum yield of photosystem II and net photosynthesis. Overnight metabolism performed differently, probably as a result of the temperature impact on respiration. Our photobioreactor matrix has produced novel insights into the physiological response of Nannochloropsis oculata to simulated environmental conditions. This information can be used to predict the effectiveness of deploying Nannochloropsis oculata in similar field conditions for commercial biofuel production.

09 BIOMASS FUELS↗
NASA NTRS2016

Mechanisms for the Formations of the Thymine Under Astrophysical Conditions and Implications for the Origin of Life

Nucleobases are the carriers of the genetic information in ribonucleic acid and deoxyribonucleic acid (DNA) for all life on Earth. Their presence in meteorites clearly indicates that compounds of biological importance can form via non-biological processes in extraterrestrial environments. Recent experimental studies have shown that the pyrimidine-based nucleobases uracil and cytosine can be easily formed from the ultraviolet irradiation of pyrimidine in H2O-rich ice mixtures that simulate astrophysical processes. In contrast, thymine, which is found only in DNA, is more difficult to form under the same experimental conditions, as its formation usually requires a higher photon dose. Earlier quantum chemical studies confirmed that the reaction pathways were favorable provided that several H2O molecules surrounded the reactants. However, the present quantum chemical study shows that the formation of thymine is limited because of the inefficiency of the methylation of pyrimidine and its oxidized derivatives in an H2O ice, as supported by the laboratory studies. Our results constrain the formation of thymine in astrophysical environments and thus the inventory of organic molecules delivered to the early Earth and have implications for the role of thymine and DNA in the origin of life.

Origin↗
DOE OSTI2021

Large scale multi-node simulations of $\mathbb{Z}_2$ gauge theory quantum circuits using Google Cloud Platform

Simulating quantum field theories on a quantum computer is one of the most exciting fundamental physics applications of quantum information science. Dynamical time evolution of quantum fields is a challenge that is beyond the capabilities of classical computing, but it can teach us important lessons about the fundamental fabric of space and time. Whether we may answer scientific questions of interest using near-term quantum computing hardware is an open question that requires a detailed simulation study of quantum noise. Here we present a large scale simulation study powered by a multi-node implementation of qsim using the Google Cloud Platform. We additionally employ newly-developed GPU capabilities in qsim and show how Tensor Processing Units -- Application-specific Integrated Circuits (ASICs) specialized for Machine Learning -- may be used to dramatically speed up the simulation of large quantum circuits. We demonstrate the use of high performance cloud computing for simulating $\mathbb{Z}_2$ quantum field theories on system sizes up to 36 qubits. We find this lattice size is not able to simulate our problem and observable combination with sufficient accuracy, implying more challenging observables of interest for this theory are likely beyond the reach of classical computation using exact circuit simulation.

Gustafson, Erik↗