Statistically Derived Proxy Potentials Accelerate Geometry Optimization of Crystal Structures.

The crystal structures of known materials contain the information about the interatomic interactions that produced these stable compounds. Similar to the use of reported protein structures to extract effective interactions between amino acids, that has been a useful tool in protein structure prediction, we demonstrate how to use this statistical paradigm to learn the effective inter-atomic interactions in crystalline inorganic solids. By analyzing the reported crystallographic data for inorganic materials, we have constructed statistically derived proxy potentials (SPPs) that can be used to assess how realistic or unusual a computer-generated structure is compared to the reported experimental structures. The SPPs can be directly used for structure optimization to improve this similarity metric, that we refer to as the SPP score. We apply such optimization step to markedly improve the quality of the input crystal structures for DFT calculations and demonstrate that the SPPs accelerate geometry optimization for three systems relevant to battery materials. As this approach is chemistry-agnostic and can be used at scale, we produced a database of all possible pair potentials in a tabulated form ready to use.

Three-row MRI receive array with remote circuitry to preserve radiation transparency.

Objective.Up to this point, 1.5 T linac-compatible coil array layouts have been restricted to one or two rows of coils because of the desire to place radiation-opaque circuitry adjacent to the coils and outside the window through which the linac beam travels. Such layouts can limit parallel imaging performance. The purpose of this work was to design and build a three-row array in which remotely located circuits permitted a central row of coils while preserving the radiolucent window.Approach.The remote circuits consisted of a phase shifter to cancel the phase introduced by the coaxial link between the circuit and coil, followed by standard components for tuning, matching, detuning, and preamplifier decoupling. Tests were performed to compare prototype single-channel coils with remote or local circuits, which were followed by tests comparing two and three-row arrays .Main results.The single-channel coil with the remote circuit maintained 85% SNR at depths of 30 mm or more as compared to a coil with local circuit. The three-row array provided similar SNR as the two-row array, along with geometry factor advantages for parallel imaging acceleration in the head-foot direction.Significance.The remote circuit strategy could potentially support future MR-linac arrays by allowing greater flexibility in array layout compared to those confined by local circuits, which can be leveraged for parallel imaging acceleration.

Inferring energy-composition relationships with Bayesian optimization enhances exploration of inorganic materials.

Computational exploration of the compositional spaces of materials can provide guidance for synthetic research and thus accelerate the discovery of novel materials. Most approaches employ high-throughput sampling and focus on reducing the time for energy evaluation for individual compositions, often at the cost of accuracy. Here, we present an alternative approach focusing on effective sampling of the compositional space. The learning algorithm PhaseBO optimizes the stoichiometry of the potential target material while improving the probability of and accelerating its discovery without compromising the accuracy of energy evaluation.

A high throughput synthetic workflow for solid state synthesis of oxides.

High-throughput synthetic methods are well-established for chemistries involving liquid- or vapour-phase reagents and have been harnessed to prepare arrays of inorganic materials. The versatile but labour-intensive sub-solidus reaction pathway that is the backbone of the functional and electroceramics materials industries has proved more challenging to automate because of the use of solid-state reagents. We present a high-throughput sub-solidus synthesis workflow that permits rapid screening of oxide chemical space that will accelerate materials discovery by enabling simultaneous expansion of explored compositions and synthetic conditions. This increases throughput by using manual steps where actions are undertaken on multiple, rather than individual, samples which are then further combined with researcher-hands-free automated processes. We exemplify this by extending the BaYxSn1-xO3-x/2 solid solution beyond the reported limit to a previously unreported composition and by exploring the Nb-Al-P-O composition space showing the applicability of the workflow to polyanion-based compositions beyond oxides.

A computationally-guided non-equilibrium synthesis approach to materials discovery in the SrO-Al2O3-SiO2 phase field.

Glass-crystallisation synthesis is coupled to probe structure prediction for the guided discovery of new metastable oxides in the SrO-Al2O3-SiO2 phase field, yielding a new ternary ribbon-silicate, Sr2Si3O8. In principle, this methodology can be applied to a wide range of oxide chemistries by selecting an appropriate non-equilibrium synthesis route.

Optimality guarantees for crystal structure prediction.

Crystalline materials enable essential technologies, and their properties are determined by their structures. Crystal structure prediction can thus play a central part in the design of new functional materials1,2. Researchers have developed efficient heuristics to identify structural minima on the potential energy surface3-5. Although these methods can often access all configurations in principle, there is no guarantee that the lowest energy structure has been found. Here we show that the structure of a crystalline material can be predicted with energy guarantees by an algorithm that finds all the unknown atomic positions within a unit cell by combining combinatorial and continuous optimization. We encode the combinatorial task of finding the lowest energy periodic allocation of all atoms on a lattice as a mathematical optimization problem of integer programming6,7, enabling guaranteed identification of the global optimum using well-developed algorithms. A single subsequent local minimization of the resulting atom allocations then reaches the correct structures of key inorganic materials directly, proving their energetic optimality under clear assumptions. This formulation of crystal structure prediction establishes a connection to the theory of algorithms and provides the absolute energetic status of observed or predicted materials. It provides the ground truth for heuristic or data-driven structure prediction methods and is uniquely suitable for quantum annealers8-10, opening a path to overcome the combinatorial explosion of atomic configurations.

A Hybrid Volume-Surface Integral Equation Method for Rapid Electromagnetic Simulations in MRI.

OBJECTIVE: We developed a hybrid volume surface integral equation (VSIE) method based on domain decomposition to perform fast and accurate magnetic resonance imaging (MRI) simulations that include both remote and local conductive elements. METHODS: We separated the conductive surfaces present in MRI setups into two domains and optimized electromagnetic (EM) modeling for each case. Specifically, interactions between the body and EM waves originating from local radiofrequency (RF) coils were modeled with the precorrected fast Fourier transform, whereas the interactions with remote conductive surfaces (RF shield, scanner bore) were modeled with a novel cross tensor train-based algorithm. We compared the hybrid-VSIE with other VSIE methods for realistic MRI simulation setups. RESULTS: The hybrid-VSIE was the only practical method for simulation using 1 mm voxel isotropic resolution (VIR). For 2 mm VIR, our method could be solved at least 23 times faster and required 760 times lower memory than traditional VSIE methods. CONCLUSION: The hybrid-VSIE demonstrated a marked improvement in terms of convergence times of the numerical EM simulation compared to traditional approaches in multiple realistic MRI scenarios. SIGNIFICANCE: The efficiency of the novel hybrid-VSIE method could enable rapid simulations of complex and comprehensive MRI setups.

Type I Interferon Signaling Controls Gammaherpesvirus Latency In Vivo.

Gammaherpesviruses, such as Epstein-Barr virus and Kaposi's sarcoma-associated herpesvirus, are important human pathogens involved in lymphoproliferative disorders and tumorigenesis. Herpesvirus infections are characterized by a biphasic cycle comprised of an acute phase with lytic replication and a latent state. Murine gammaherpesvirus 68 (MHV-68) is a well-established model for the study of lytic and latent life cycles in the mouse. We investigated the interplay between the type I interferon (IFN)-mediated innate immune response and MHV-68 latency using sensitive bioluminescent reporter mice. Adoptive transfer of latently infected splenocytes into type I IFN receptor-deficient mice led to a loss of latency control. This was revealed by robust viral propagation and dissemination of MHV-68, which coincided with type I IFN reporter induction. Despite MHV-68 latency control by IFN, the continuous low-level cell-to-cell transmission of MHV-68 was detected in the presence of IFN signaling, indicating that IFN cannot fully prevent viral dissemination during latency. Moreover, impaired type I IFN signaling in latently infected splenocytes increased the risk of virus reactivation, demonstrating that IFN directly controls MHV-68 latency in infected cells. Overall, our data show that locally constrained type I IFN responses control the cellular reservoir of latency, as well as the distribution of latent infection to potential new target cells.

High-permittivity pads to enhance SNR and transmit efficiency in MRI of the heart at 7T: a simulation study.

OBJECTIVE: High-permittivity pads have shown promising results in enhancing SNR and transmit efficiency when used for MRI of the brain, but fewer studies have been conducted to examine the performance of high-permittivity pads in other parts of the patient. In this work, we evaluate the impact on SNR and transmit efficiency distributions when high-permittivity pads with different thickness are positioned near the chest of the patient in combination with a transmit/receive array coil. METHODS: The performance of the pads is evaluated through numerical simulations, and both the SNR distribution and the transmit efficiency maps are compared with those obtained when the pads are not present and the distance between the coils and the patient is minimal. The average improvement of SNR and transmit efficiency in the heart is also evaluated for different values of the permittivity of the pads. RESULTS: In the scenario examined, high-permittivity pads can increase SNR and transmit efficiency in the heart volume by as much as 16% and 65%, respectively.

Cation Disorder and Large Tetragonal Supercell Ordering in the Li-Rich Argyrodite Li7Zn0.5SiS6.

A tetragonal argyrodite with >7 mobile cations, Li7Zn0.5SiS6, is experimentally realized for the first time through solid state synthesis and exploration of the Li-Zn-Si-S phase diagram. The crystal structure of Li7Zn0.5SiS6 was solved ab initio from high-resolution X-ray and neutron powder diffraction data and supported by solid-state NMR. Li7Zn0.5SiS6 adopts a tetragonal I4 structure at room temperature with ordered Li and Zn positions and undergoes a transition above 411.1 K to a higher symmetry disordered F43m structure more typical of Li-containing argyrodites. Simultaneous occupation of four types of Li site (T5, T5a, T2, T4) at high temperature and five types of Li site (T5, T2, T4, T1, and a new trigonal planar T2a position) at room temperature is observed. This combination of sites forms interconnected Li pathways driven by the incorporation of Zn2+ into the Li sublattice and enables a range of possible jump processes. Zn2+ occupies the 48h T5 site in the high-temperature F43m structure, and a unique ordering pattern emerges in which only a subset of these T5 sites are occupied at room temperature in I4 Li7Zn0.5SiS6. The ionic conductivity, examined via AC impedance spectroscopy and VT-NMR, is 1.0(2) × 10-7 S cm-1 at room temperature and 4.3(4) × 10-4 S cm-1 at 503 K. The transition between the ordered I4 and disordered F43m structures is associated with a dramatic decrease in activation energy to 0.34(1) eV above 411 K. The incorporation of a small amount of Zn2+ exercises dramatic control of Li order in Li7Zn0.5SiS6 yielding a previously unseen distribution of Li sites, expanding our understanding of structure-property relationships in argyrodite materials.

Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning.

We report the aperiodic titanate Ba10 Y6 Ti4 O27 with a room-temperature thermal conductivity that equals the lowest reported for an oxide. The structure is characterised by discontinuous occupancy modulation of each of the sites and can be considered as a quasicrystal. The resulting localisation of lattice vibrations suppresses phonon transport of heat. This new lead material for low-thermal-conductivity oxides is metastable and located within a quaternary phase field that has been previously explored. Its isolation thus requires a precisely defined synthetic protocol. The necessary narrowing of the search space for experimental investigation was achieved by evaluation of titanate crystal chemistry, prediction of unexplored structural motifs that would favour synthetically accessible new compositions, and assessment of their properties with machine-learning models.

Improved whole-brain SNR with an integrated high-permittivity material in a head array at 7T.

PURPOSE: To demonstrate that strategic use of materials with high electric permittivity along with integrated head-sized coil arrays can improve SNR in the entire brain. METHODS: Numerical simulations were used to design a high-permittivity material (HPM) helmet for enhancing SNR throughout the brain in receive arrays of 8 and 28 channels. Then, two 30-channel head coils of identical geometry were constructed: one fitted with a prototype helmet-shaped ceramic HPM helmet, and the second with a helmet-shaped low-permittivity shell, each 8-mm thick. An eight-channel dipole array was used for excitation. In vivo maps of excitation flip angle and SNR were acquired. RESULTS: Simulation results showed improvement in transmit efficiency by up to 65% and in receive-side SNR by up to 47% on average through the head with use of an HPM helmet. Experimental results showed that experimental transmit efficiency was improved by approximately 56% at the center of brain, and experimental receive-side SNR (SNR normalized to flip angle) was improved by approximately 21% on average through orthogonal planes through the cerebrum, including at the center of the brain, with the HPM. CONCLUSION: Although HPM is used increasingly to improve transmit efficiency locally in situations in which the transmit coil and imaging volume are much larger than the HPM, here we demonstrate that HPM can also be used to improve transmit efficiency and receive-side SNR throughout the brain by improving performance of a head-sized receive array. This includes the center of the brain, where it is difficult to improve SNR by other means.

7T MR Safety.

Magnetic resonance imaging and spectroscopy (MRI/MRS) at 7T represents an exciting advance in MR technology, with intriguing possibilities to enhance image spatial, spectral, and contrast resolution. To ensure the safe use of this technology while still harnessing its potential, clinical staff and researchers need to be cognizant of some safety concerns arising from the increased magnetic field strength and higher Larmor frequency. The higher static magnetic fields give rise to enhanced transient bioeffects and an increased risk of adverse incidents related to electrically conductive implants. Many technical challenges remain and the continuing rapid pace of development of 7T MRI/MRS is likely to present further challenges to ensuring safety of this technology in the years ahead. The recent regulatory clearance for clinical diagnostic imaging at 7T will likely increase the installed base of 7T systems, particularly in hospital environments with little prior ultrahigh-field MR experience. Informed risk/benefit analyses will be required, particularly where implant manufacturer-published 7T safety guidelines for implants are unavailable. On behalf of the International Society for Magnetic Resonance in Medicine, the aim of this article is to provide a reference document to assist institutions developing local institutional policies and procedures that are specific to the safe operation of 7T MRI/MRS. Details of current 7T technology and the physics underpinning its functionality are reviewed, with the aim of supporting efforts to expand the use of 7T MRI/MRS in both research and clinical environments. Current gaps in knowledge are also identified, where additional research and development are required. Level of Evidence 5 Technical Efficacy 2 J. MAGN. RESON. IMAGING 2021;53:333-346.

Murine gammaherpesvirus infection is skewed toward Igλ+ B cells expressing a specific heavy chain V-segment.

One of the defining characteristics of the B cell receptor (BCR) is the extensive diversity in the repertoire of immunoglobulin genes that make up the BCR, resulting in broad range of specificity. Gammaherpesviruses are B lymphotropic viruses that establish life-long infection in B cells, and although the B cell receptor plays a central role in B cell biology, very little is known about the immunoglobulin repertoire of gammaherpesvirus infected cells. To begin to characterize the Ig genes expressed by murine gammaherpesvirus 68 (MHV68) infected cells, we utilized single cell sorting to sequence and clone the Ig variable regions of infected germinal center (GC) B cells and plasma cells. We show that MHV68 infection is biased towards cells that express the Igλ light chain along with a single heavy chain variable gene, IGHV10-1*01. This population arises through clonal expansion but is not viral antigen specific. Furthermore, we show that class-switching in MHV68 infected cells differs from that of uninfected cells. Fewer infected GC B cells are class-switched compared to uninfected GC B cells, while more infected plasma cells are class-switched compared to uninfected plasma cells. Additionally, although they are germinal center derived, the majority of class switched plasma cells display no somatic hypermutation regardless of infection status. Taken together, these data indicate that selection of infected B cells with a specific BCR, as well as virus mediated manipulation of class switching and somatic hypermutation, are critical aspects in establishing life-long gammaherpesvirus infection.

Optimization of the order and spacing of sequences in an MRI exam to reduce the maximum temperature and thermal dose.

PURPOSE: Evaluate the possibility to reduce specific energy absorption rate (SAR)-induced maximum temperature and thermal dose by rearranging the order and spacing of sequences without increasing duration of the MRI examination. METHODS: Using numerical simulations based on an actual SAR-intensive MRI examination, optimizations to reduce either maximum temperature or thermal dose were performed. For each permutation of groups of sequences having the same patient table position, temperature and thermal dose were computed very rapidly using recently published methods. Disposition of sequences was further adjusted by optimizing the spacing between each sequence without exceeding the original exam duration. RESULTS: The maximum simulated temperature in the original exam was 42.38°C, and the maximum thermal dose was 3.23 cumulative effective minutes at 43°C (CEM43). After optimization to reduce maximum temperature, it was 41.77°C, and after optimization to minimize the thermal dose, it was 1.42 CEM43. CONCLUSION: It is possible to reduce maximum temperature and thermal dose in the exam by changing the arrangement and spacing of the sequences without increasing the duration of the exam (by increasing TR or adding delays) or compromising image quality (by reducing flip angles).

Disentangling the effects of high permittivity materials on signal optimization and sample noise reduction via ideal current patterns.

PURPOSE: To investigate how high-permittivity materials (HPMs) can improve SNR when placed between MR detectors and the imaged body. METHODS: We used a simulation framework based on dyadic Green's functions to calculate the electromagnetic field inside a uniform dielectric sphere at 7 Tesla, with and without a surrounding layer of HPM. SNR-optimizing (ideal) current patterns were expressed as the sum of signal-optimizing (signal-only) current patterns and dark mode current patterns that minimize sample noise while contributing nothing to signal. We investigated how HPM affects the shape and amplitude of these current patterns, sample noise, and array SNR. RESULTS: Ideal and signal-only current patterns were identical for a central voxel. HPMs introduced a phase shift into these patterns, compensating for signal propagation delay in the HPMs. For an intermediate location within the sphere, dark mode current patterns were present and illustrated the mechanisms by which HPMs can reduce sample noise. High-amplitude signal-only current patterns were observed for HPM configurations that shield the electromagnetic field from the sample. For coil arrays, these configurations corresponded to poor SNR in deep regions but resulted in large SNR gains near the surface due to enhanced fields in the vicinity of the HPM. For very high relative permittivity values, HPM thicknesses corresponding to even multiples of λ/4 resulted in coil SNR gains throughout the sample. CONCLUSION: HPMs affect both signal sensitivity and sample noise. Lower amplitude signal-only optimal currents corresponded to higher array SNR performance and could guide the design of coils integrated with HPM.

Improved detection of fMRI activation in the cerebellum at 7T with dielectric pads extending the imaging region of a commercial head coil.

BACKGROUND: There is growing interest in detecting cerebro-cerebellar circuits, which requires adequate blood oxygenation level dependent contrast and signal-to-noise ratio (SNR) throughout the brain. Although 7T scanners offer increased SNR, coverage of commercial head coils is currently limited to the cerebrum. PURPOSE: To improve cerebellar functional MRI (fMRI) at 7T with high permittivity material (HPM) pads extending the sensitivity of a commercial coil. STUDY TYPE: Simulations were used to determine HPM pad configuration and assess radiofrequency (RF) safety. In vivo experiments were performed to evaluate RF field distributions and SNR and assess improvements of cerebellar fMRI. SUBJECTS: Eight healthy volunteers enrolled in a prospective motor fMRI study with and without HPM. FIELD STRENGTH/SEQUENCE: Gradient echo (GRE) echo planar imaging for fMRI, turbo FLASH for flip angle mapping, GRE sequence for SNR maps, and T1 -weighted MPRAGE were acquired with and without HPM pads at 7T. ASSESSMENT: Field maps, SNR maps, and anatomical images were evaluated for coverage. Simulation results were used to assess SAR levels of the experiment. Activation data from fMRI experiments were compared with and without HPM pads. STATISTICAL TESTS: fMRI data were analyzed using FEAT FSL for each subject followed by group level analysis using paired t-test of acquisitions with and without HPM. RESULTS: Simulations showed 52% improvement in transmit efficiency in cerebellum with HPM and SAR levels well below recommended limits. Experiments showed 27% improvement in SNR in cerebellum and improvement in coverage on T1 -weighted images. fMRI showed greater cerebellar activation in individual subjects with the HPM pad present (Z > = 4), especially in inferior slices of cerebellum, with 59% average increase in number of activated voxels in the cerebellum. Group-level analysis showed improved functional activation (Z > = 2.3) in cerebellar regions with HPM pads without loss of measured activation elsewhere. DATA CONCLUSION: HPM pads can improve cerebellar fMRI at 7T with a commonly-used head coil without compromising RF safety. LEVEL OF EVIDENCE: 2 Technical Efficacy: Stage 1 J. MAGN. RESON. IMAGING 2018;48:431-440.

Approaching ultimate intrinsic specific absorption rate in radiofrequency shimming using high-permittivity materials at 7 Tesla.

PURPOSE: The aim of this study was to evaluate the effect of integrated high-permittivity materials (HPMs) on excitation homogeneity and global specific absorption rate (SAR) for transmit arrays at 7T. METHODS: A rapid electrodynamic simulation framework was used to calculate L-curves associated with excitation of a uniform 2D profile in a dielectric sphere. We used ultimate intrinsic SAR as an absolute performance reference to compare different transmit arrays in the presence and absence of a layer of HPM. We investigated the optimal permittivity for the HPM as a function of its thickness, the sample size, and the number of array elements. RESULTS: Adding a layer of HPM can improve the performance of a 24-element array to match that of a 48-element array without HPM, whereas a 48-element array with HPM can perform as well as a 64-element array without HPM. Optimal relative permittivity values changed based on sample and coil geometry, but were always within a range obtainable with readily available materials (εr = 100-200). CONCLUSION: Integration of HPMs could be a practical method to improve RF shimming performance, alternative to increasing the number of coils. The proposed simulation framework could be used to explore the design of novel transmit arrays for head imaging at ultra-high field strength. Magn Reson Med 80:391-399, 2018. © 2017 International Society for Magnetic Resonance in Medicine.

Manipulating transmit and receive sensitivities of radiofrequency surface coils using shielded and unshielded high-permittivity materials.

OBJECTIVE: To use high-permittivity materials (HPM) positioned near radiofrequency (RF) surface coils to manipulate transmit/receive field patterns. MATERIALS AND METHODS: A large HPM pad was placed below the RF coil to extend the field of view (FOV). The resulting signal-to-noise ratio (SNR) was compared with that of other coil configurations covering the same FOV in simulations and experiments at 7 T. Transmit/receive efficiency was evaluated when HPM discs with or without a partial shield were positioned at a distance from the coil. Finally, we evaluated the increase in transmit homogeneity for a four-channel array with HPM discs interposed between adjacent coil elements. RESULTS: Various configurations of HPM increased SNR, transmit/receive efficiency, excitation/reception sensitivity overlap, and FOV when positioned near a surface coil. For a four-channel array driven in quadrature, shielded HPM discs enhanced the field below the discs as well as at the center of the sample as compared with other configurations with or without unshielded HPM discs. CONCLUSION: Strategically positioning HPM at a distance from a surface coil or array can increase the overlap between excitation/reception sensitivities, and extend the FOV of a single coil for reduction of the number of channels in an array while minimally affecting the SNR.