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Data associated with the Inorganic Chemistry publication (DOI: 10.1021/acs.inorgchem.4c03924) was made publicly available in a FigShare repository (DOI: 10.6084/m9.figshare.28195664) to ensure reproducibility and support the PI's commitment to open-science that was included in the data management plan of the project.
The synthesis, crystal structure, and physical properties (magnetization, resistivity, heat capacity) in combination with theoretical calculations of the electronic structure and phonon properties are reported for intermetallic compounds LiPd 2 X ( X = Si, Ge, and Sn). LeBail refinement of powder x-ray diffraction data confirms that all compounds belong to the Heusler family (space group $\textit{F m-3m}$, No. 225). The lattice parameter increases with atomic size of X , and its value varies from $\textit{a}$ = 5.9059(4) Å for LiPd 2 Si and $\textit{a}$ = 6.0082(3)Å for LiPd 2 Ge, to $\textit{a}$ = 6.2644(1) Å for LiPd 2 Sn. The first compound, LiPd 2 Si, has apparently not been previously reported. All measured quantities demonstrate that LiPd 2 Ge exhibits superconductivity below $T_c$ = 1.96 K and the normal- and superconducting-state data indicate that it is a weak-strength type-I superconductor ($C/γT_c$ = 1.38) with electron-phonon coupling constant $λ_{e–p}$ = (0.53–0.56). LiPd 2 Si and LiPd 2 Sn are not superconducting above 1.68 K. The experimental observations are supported by theoretical calculations which show that LiPd 2 Ge has the highest computed $λ_{e–p}$ and $T_c$ of the group. A strong softening of the acoustic phonon mode is calculated, and in the case of X = Ge and Sn, imaginary phonon frequencies were computed. In this work, the soft mode is most pronounced in the case of LiPd 2 Ge, which suggests its correlation with superconductivity.
Purpose: To present our single-institution experience with image-guided radiotherapy comparing fiducial markers and cone-beam computed tomography (CBCT) for daily localization of prostate cancer. Methods and Materials: From April 2007 to October 2008, 36 patients with prostate cancer received intensity-modulated radiotherapy with daily localization by use of implanted fiducials. Orthogonal kilovoltage (kV) portal imaging preceded all 1244 treatments. Cone-beam computed tomography images were also obtained before 286 treatments (23%). Shifts in the anterior-posterior (AP), superior-inferior (SI), and left-right (LR) dimensions were made from kV fiducial imaging. Cone-beam computed tomography shifts based on soft tissues were recorded. Shifts were compared by use of Bland-Altman limits of agreement. Mean and standard deviation of absolute differences were also compared. A difference of 5 mm or less was acceptable. Subsets including start date, body mass index, and prostate size were analyzed. Results: Of 286 treatments, 81 (28%) resulted in a greater than 5.0-mm difference in one or more dimensions. Mean differences in the AP, SI, and LR dimensions were 3.4 {+-} 2.6 mm, 3.1 {+-} 2.7 mm, and 1.3 {+-} 1.6 mm, respectively. Most deviations occurred in the posterior (fiducials, 78%; CBCT, 59%), superior (79%, 61%), and left (57%, 63%) directions. Bland-Altman 95% confidence intervals were -4.0 to 9.3 mm for AP, -9.0 to 5.3 mm for SI, and -4.1 to 3.9 mm for LR. The percentages of shift agreements within {+-}5 mm were 72.4% for AP, 72.7% for SI, and 97.2% for LR. Correlation between imaging techniques was not altered by time, body mass index, or prostate size. Conclusions: Cone-beam computed tomography and kV fiducial imaging are similar; however, more than one-fourth of CBCT and kV shifts differed enough to affect target coverage. This was even more pronounced with smaller margins (3 mm). Fiducial imaging requires less daily physician input, is less time-consuming, and is our preferred method for prostate image-guided radiotherapy.
Supporting Computational Data from the manuscript titled "ITI and Uranium-Arene s-Bonding Drive Molecular Geometry: Ligand Modification from Hard to Soft Flips the Oxide from Axial to Equatorial" by Benedikt Kestel, Daniel Pividori, Sabyasachi Roy Chowdhury, Frank W. Heinemann, Bess Vlaisavljevich, and Karsten Meyer published in J. Am. Chem. Soc. (DOI: 10.1021/jacs.5c05029).
Lung histopathology is currently based on the analysis of 2D sections of tissue samples. The use of microfocus X-ray-computed tomography imaging of unstained soft tissue can provide high-resolution 3D image datasets in the range of 2–10 μm without affecting the current diagnostic workflow. Important details of structural features such as the tubular networks of airways and blood vessels are contained in these datasets but are difficult and time-consuming to identify by manual image segmentation. Providing 3D structures permits a better understanding of tissue functions and structural interrelationships. It also provides a more complete picture of heterogeneous samples. In addition, 3D analysis of tissue structure provides the potential for an entirely new level of quantitative measurements of this structure that have previously been based only on extrapolation from 2D sections. In this paper, a workflow for segmenting such 3D images semi-automatically has been created using and extending the ImageJ open-source software and key steps of the workflow have been integrated into a new ImageJ plug-in called LungJ. Results indicate an improved workflow with a modular organization of steps facilitating the optimization for different sample and scan properties with expert input as required. This allows for incremental and independent optimization of algorithms leading to faster segmentation. Representation of the tubular networks in samples of human lung, building on those segmentations, has been demonstrated using this approach.
The rising count and shrinking feature size of transistors within modern computers is making them increasingly vulnerable to various types of soft faults. This problem is especially acute in high-performance computing (HPC) systems used for scientific computing, because these systems include many thousands of compute cores and nodes, all of which may be utilized in a single large-scale run. The increasing vulnerability of HPC applications to errors induced by soft faults is motivating extensive work on techniques to make these applications more resilient to such faults, ranging from generic techniques such as replication or checkpoint/restart to algorithm-specific error detection and tolerance techniques. Effective use of such techniques requires a detailed understanding of how a given application is affected by soft faults to ensure that (i) efforts to improve application resilience are spent in the code regions most vulnerable to faults and (ii) the appropriate resilience technique is applied to each code region. This paper presents XRay, a tool to view the application vulnerability to soft errors, and illustrates how XRay can be used in the context of a representative application. In addition to providing actionable insights into application behavior XRay automatically selects the number of fault injection experiments required to provide an informative view of application behavior, ensuring that the information is statistically well-grounded without performing unnecessary experiments.
Radiotherapy has been offered as a multimodality treatment for bladder cancer patients. Due to the significant variation of bladder volume observed throughout the course of treatment, large margins in the range of 20–30 mm have been used, unnecessarily irradiating a large volume of normal tissue. With the capability of visualizing soft tissue in cone beam computed tomography, there is opportunity to modify or to adapt the plan based on the variation observed during the course of treatment for quality improvement.
Attention has focussed recently on models of inflation that involve a second or more fields with a mass near the inflationary Hubble parameter H, as may occur in supersymmetric theories if the supersymmetry-breaking scale is not far from H. Quasi-single-field (QsF) inflation is a relatively simple family of phenomenological models that serve as a proxy for theories with additional fields with masses m∼ H. Since QsF inflation involves fields in addition to the inflaton, the consistency conditions between correlations that arise in single-clock inflation are not necessarily satisfied. As a result, correlation functions in the squeezed limit may be larger than in single-field inflation. Scalar non-Gaussianities mediated by the massive isocurvature field in QsF have been shown to be potentially observable. These are especially interesting since they would convey information about the mass of the isocurvature field. Here we consider non-Gaussian correlators involving tensor modes and their observational signatures. A physical correlation between a (long-wavelength) tensor mode and two scalar modes (tss), for instance, may give rise to local departures from statistical isotropy or, in other words, a non-trivial four-point function. The presence of the tensor mode may moreover be inferred geometrically from the shape dependence of the four-point function. We compute tss and stt (one soft curvature mode and two hard tensors) bispectra in QsF inflation, identifying the conditions necessary for these to 'violate' the consistency relations. We find that while consistency conditions are violated by stt correlations, they are preserved by the tss in the minimal QsF model. Our study of primordial correlators which include gravitons in seeking imprints of additional fields with masses m∼ H during inflation can be seen as complementary to the recent ''cosmological collider physics'' proposal.
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We present numerical models of very young wind driven superbubbles. The parameters chosen for the simulations correspond to the particular case of the M17 nebula, but are appropriate for any young superbubble in which the wind sources have not completely dispersed their parental cloud. From the simulations, we computed the diffuse emission in the soft ([0.5-1.5] keV) and hard ([1.5-5] keV) X-ray bands. The total luminosity in our simulations agrees with the observations of Hyodo et al., about two orders of magnitude below the prediction of the standard model of Weaver et al.. The difference with respect to the standard (adiabatic) model is the inclusion of radiative cooling, which is still important in such young bubbles. We show that for this type of object the diffuse hard X-ray luminosity is significant compared to that of soft X-rays, contributing as much as 10% of the total luminosity, in contrast with more evolved bubbles where the hard X-ray emission is indeed negligible, being at least four orders of magnitude lower than the soft X-ray emission.
Structural phase transitions and soft phonon modes pose a longstanding challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a first-principles approach to compute e-ph scattering and charge transport in materials with anharmonic lattice dynamics. Our approach employs renormalized phonons to compute the temperature-dependent e-ph coupling for all phonon modes, including the soft modes associated with ferroelectricity and phase transitions. We show that the electron mobility in cubic SrTiO 3 is controlled by scattering with longitudinal optical phonons at room temperature and with ferroelectric soft phonons below 200 K. Our calculations can accurately predict the temperature dependence of the electron mobility in SrTiO 3 between 150-300 K, and reveal the microscopic origin of its roughly T -3 trend. Our approach enables first-principles calculations of e-ph interactions and charge transport in broad classes of crystals with phase transitions and strongly anharmonic phonons.
Multiparticle collision dynamics (MPCD) is a flexible and robust mesoscale computational technique for simulating solvent-mediated hydrodynamic interactions in soft materials. Here, we provide a critical overview of the MPCD method and summarize its current strengths and limitations. The capabilities of the method are highlighted by reviewing its recent applications to simulate diverse phenomena, ranging from the flow of complex fluids and thermo-osmotic transport to bacterial swimming and active particle self-assembly. We also discuss outstanding challenges and emerging methodological developments that are expected to greatly expand the applicability of MPCD to other systems of technological importance.
Computational methodology is proposed to simulate time dependent temperature variations via thermostat approach. Here, the methodology is applied to study pyroelectricity under nonequilibrium conditions in prototypical ferroelectric PbTiO 3 . It is found that at room temperature the nonequilibrium effects in pyroelectricity begin manifesting above 1.0 THz and originate from the overlap with the intrinsic soft mode frequency. Therefore, the proposed computational methodology can be used to predict equilibrium pyroelectric response by choosing a frequency of temperature variation below the intrinsic polar mode frequencies for the material. Probing the dynamics of ferroelectric phase transition with the proposed methodology revealed that it takes about a nanosecond for the computational supercell to undergo phase transition. It is concluded that computational techniques capable of simulating picoseconds can be used to compute pyroelectric response from nonequilibrium dynamical approach while those that can reach nanoseconds are suitable for simulating phase transitions in ferroelectrics.
The novel tri-port current-source medium-voltage string inverter (TCS-MVSI) is a promising candidate for large-scale PV-plus-storage (PVS) farms owing to its galvanic isolation, easy storage integration, soft-switching capability across entire load range, controlled low dv/dt and EMI, benign fault tolerance, etc. Due to its low inertia feature, traditional PI-based control cannot manage large transients effectively. Instead, a model-based predictive control (MPC) is proposed to achieve robust and stable operation. As is well known, the control performance of MPC is compromised by the sampling and computational delay during implementation significantly, if not well addressed. This paper analyzed and quantified these delays and then proposes feed-forward compensation (FFC) for the MPC method to compensate the delays and the large parameter variations due to the low-inertia nature. In addition, this method also compensates for the high dc-link ripple within each switching cycle, a unique issue for low-inertia converters. Here, the proposed method requires low computational effort, allowing it to be extended for multiple ports. The effectiveness of the proposed method has been validated in experiments. In 10 kW test, the proposed method decreases the average dc-link current by 17%, leading to ~20% conduction losses and ~0.5% increase in converter efficiency. In addition, the peak dc-link current also decreases by 15%, resulting in reduced transformer size. As a result, an increased power density can be achieved with the proposed method. Similar improvements have been observed across the power range from 2 kW to 10 kW.
The splitting processes of bremsstrahlung and pair production in a medium are coherent over large distances in the very high energy limit, which leads to a suppression known as the Landau-Pomeranchuk-Migdal (LPM) effect. We continue study of the case when the coherence lengths of two consecutive splitting processes overlap (which is important for understanding corrections to standard treatments of the LPM effect in QCD), avoiding soft-emission approximations. Previous work has computed overlap effects for double splitting g → gg → ggg. To make use of those results, one also needs calculations of related virtual loop corrections to single splitting g → gg in order to cancel severe (power-law) infrared (IR) divergences. This paper provides calculations of nearly all such processes involving gluons and discusses how to organize the results to demonstrate the cancellation. In the soft emission limit, our results reproduce the known double-log behavior of earlier authors who worked in leading-log approximation. We also present a first (albeit numerical and not yet analytic) investigation of sub-leading, single IR logarithms. Ultraviolet divergences appearing in our calculations correctly renormalize the coupling αs in the usual LPM result for leading-order g → gg.
Understanding how to produce forces using biomolecular building blocks is essential for the development of adaptive synthetic cells and living materials. Here we ask whether a dynamic polymer system can generate deformation forces in soft shells by pure self-assembly, motivated by the fact that biological polymer networks like the cytoskeleton can exert forces, move objects, and deform membranes by simply growing, even in the absence of molecular motors. We address this question by investigating polymer force generation by varying the release rate, the structure, and the interactions of self-assembling monomers. First, we develop a toy computational model of polymerization in a soft elastic shell that reveals the emergence of spontaneous bundling which enhances shell deformation. We then extend our model to account more explicitly for monomer binding dynamics. We find that the rate at which monomers are released into the interior of the shell is a crucial parameter for achieving deformation through polymer growth. Lastly, we demonstrate that the introduction of multivalent particles that can join polymers can either improve or impede polymer performance, depending on the amount and on the structure of the multivalent particles. Our results provide guidance for the experimental realization of polymer systems that can perform work at the nanoscale, for example through rationally designed self-assembling proteins or nucleic acids.
The most important aspects of scattering amplitudes have long been thought to be associated with their poles. But recently a very different sort of “split” factorizations for a wide range of particle and string tree amplitudes have been discovered away from poles. In this paper, we give a simple, conceptual origin for these splits arising from natural properties of the binary geometry of the curve integral formulation for scattering amplitudes for Tr(Φ 3 ) theory. The most natural way of “joining” smaller surfaces to build larger ones directly produces a choice of kinematics for which higher amplitudes factor into lower ones. This gives a generalization of splits to all orders in the topological expansion. These splits allow us to access and compute loop-integrated multi-soft limits for particle and string amplitudes, at all loop orders. This includes split factorizations and multisoft limits for pion and gluon amplitudes, that are related to Tr(Φ 3 ) theory by a simple kinematical shift.
The multiscale design of soft materials requires an ensemble of computational techniques spanning quantum-chemistry to molecular dynamics to continuum modeling. The recent emergence of machine-learning (ML) and modern optimization algorithms has accelerated material property prediction, as well as stimulated the development of hybrid ML/molecular modeling methodologies capable of providing physical insights unobtainable from purely physics-based modeling and intuition. Such hybrid techniques also have important ramifications for the ML-enhanced interpretation of results from simulations and experiments alike. Leveraging ML techniques for the design of chemical or morphological structures based on a target property or functionality represents an exciting goal for the general area of soft materials, including polymers, liquid crystals, colloids, or biomolecules, to name a few representative classes of systems. Furthermore, we provide a perspective on recent work using ML techniques of relevance for the multiscale design of soft materials and outline potential future directions of interest to the soft materials community.