TY - JOUR AB - We derive a weak-strong uniqueness principle for BV solutions to multiphase mean curvature flow of triple line clusters in three dimensions. Our proof is based on the explicit construction of a gradient flow calibration in the sense of the recent work of Fischer et al. (2020) for any such cluster. This extends the two-dimensional construction to the three-dimensional case of surfaces meeting along triple junctions. AU - Hensel, Sebastian AU - Laux, Tim ID - 13043 IS - 1 JF - Interfaces and Free Boundaries SN - 1463-9963 TI - Weak-strong uniqueness for the mean curvature flow of double bubbles VL - 25 ER - TY - JOUR AB - The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using existing statistical mechanical methods. We introduce a computational framework that utilizes static structure factors, thermodynamic integration, and free energy perturbation for calculating the absolute chemical potential of fluids. For demonstration, we apply the method to compute the adsorption isotherms of carbon dioxide in a metal-organic framework and water in carbon nanotubes. AU - Schmid, Rochus AU - Cheng, Bingqing ID - 12912 IS - 16 JF - The Journal of Chemical Physics TI - Computing chemical potentials of adsorbed or confined fluids VL - 158 ER - TY - JOUR AB - Embroidery is a long-standing and high-quality approach to making logos and images on textiles. Nowadays, it can also be performed via automated machines that weave threads with high spatial accuracy. A characteristic feature of the appearance of the threads is a high degree of anisotropy. The anisotropic behavior is caused by depositing thin but long strings of thread. As a result, the stitched patterns convey both color and direction. Artists leverage this anisotropic behavior to enhance pure color images with textures, illusions of motion, or depth cues. However, designing colorful embroidery patterns with prescribed directionality is a challenging task, one usually requiring an expert designer. In this work, we propose an interactive algorithm that generates machine-fabricable embroidery patterns from multi-chromatic images equipped with user-specified directionality fields.We cast the problem of finding a stitching pattern into vector theory. To find a suitable stitching pattern, we extract sources and sinks from the divergence field of the vector field extracted from the input and use them to trace streamlines. We further optimize the streamlines to guarantee a smooth and connected stitching pattern. The generated patterns approximate the color distribution constrained by the directionality field. To allow for further artistic control, the trade-off between color match and directionality match can be interactively explored via an intuitive slider. We showcase our approach by fabricating several embroidery paths. AU - Liu, Zhenyuan AU - Piovarci, Michael AU - Hafner, Christian AU - Charrondiere, Raphael AU - Bickel, Bernd ID - 12972 IS - 2 JF - Computer Graphics Forum KW - embroidery KW - design KW - directionality KW - density KW - image SN - 1467-8659 TI - Directionality-aware design of embroidery patterns VL - 42 ER - TY - JOUR AB - Current methods for assessing cell proliferation in 3D scaffolds rely on changes in metabolic activity or total DNA, however, direct quantification of cell number in 3D scaffolds remains a challenge. To address this issue, we developed an unbiased stereology approach that uses systematic-random sampling and thin focal-plane optical sectioning of the scaffolds followed by estimation of total cell number (StereoCount). This approach was validated against an indirect method for measuring the total DNA (DNA content); and the Bürker counting chamber, the current reference method for quantifying cell number. We assessed the total cell number for cell seeding density (cells per unit volume) across four values and compared the methods in terms of accuracy, ease-of-use and time demands. The accuracy of StereoCount markedly outperformed the DNA content for cases with ~ 10,000 and ~ 125,000 cells/scaffold. For cases with ~ 250,000 and ~ 375,000 cells/scaffold both StereoCount and DNA content showed lower accuracy than the Bürker but did not differ from each other. In terms of ease-of-use, there was a strong advantage for the StereoCount due to output in terms of absolute cell numbers along with the possibility for an overview of cell distribution and future use of automation for high throughput analysis. Taking together, the StereoCount method is an efficient approach for direct cell quantification in 3D collagen scaffolds. Its major benefit is that automated StereoCount could accelerate research using 3D scaffolds focused on drug discovery for a wide variety of human diseases. AU - Zavadakova, Anna AU - Vistejnova, Lucie AU - Belinova, Tereza AU - Tichanek, Filip AU - Bilikova, Dagmar AU - Mouton, Peter R. ID - 13033 IS - 1 JF - Scientific Reports KW - Multidisciplinary SN - 2045-2322 TI - Novel stereological method for estimation of cell counts in 3D collagen scaffolds VL - 13 ER - TY - JOUR AB - Disulfide bond formation is fundamentally important for protein structure and constitutes a key mechanism by which cells regulate the intracellular oxidation state. Peroxiredoxins (PRDXs) eliminate reactive oxygen species such as hydrogen peroxide through a catalytic cycle of Cys oxidation and reduction. Additionally, upon Cys oxidation PRDXs undergo extensive conformational rearrangements that may underlie their presently structurally poorly defined functions as molecular chaperones. Rearrangements include high molecular-weight oligomerization, the dynamics of which are, however, poorly understood, as is the impact of disulfide bond formation on these properties. Here we show that formation of disulfide bonds along the catalytic cycle induces extensive μs time scale dynamics, as monitored by magic-angle spinning NMR of the 216 kDa-large Tsa1 decameric assembly and solution-NMR of a designed dimeric mutant. We ascribe the conformational dynamics to structural frustration, resulting from conflicts between the disulfide-constrained reduction of mobility and the desire to fulfill other favorable contacts. AU - Troussicot, Laura AU - Vallet, Alicia AU - Molin, Mikael AU - Burmann, Björn M. AU - Schanda, Paul ID - 13095 IS - 19 JF - Journal of the American Chemical Society SN - 0002-7863 TI - Disulfide-bond-induced structural frustration and dynamic disorder in a peroxiredoxin from MAS NMR VL - 145 ER - TY - JOUR AB - Let Lc,n denote the size of the longest cycle in G(n, c/n),c >1 constant. We show that there exists a continuous function f(c) such that Lc,n/n→f(c) a.s. for c>20, thus extending a result of Frieze and the author to smaller values of c. Thereafter, for c>20, we determine the limit of the probability that G(n, c/n)contains cycles of every length between the length of its shortest and its longest cycles as n→∞. AU - Anastos, Michael ID - 13042 IS - 2 JF - Electronic Journal of Combinatorics TI - A note on long cycles in sparse random graphs VL - 30 ER - TY - DATA AB - Disulfide bond formation is fundamentally important for protein structure, and constitutes a key mechanism by which cells regulate the intracellular oxidation state. Peroxiredoxins (PRDXs) eliminate reactive oxygen species such as hydrogen peroxide through a catalytic cycle of Cys oxidation and reduction. Additionally, upon Cys oxidation PRDXs undergo extensive conformational rearrangements that may underlie their presently structurally poorly defined functions as molecular chaperones. Rearrangements include high molecular-weight oligomerization, the dynamics of which are, however, poorly understood, as is the impact of disulfide bond formation on these properties. Here we show that formation of disulfide bonds along the catalytic cycle induces extensive microsecond time scale dynamics, as monitored by magic-angle spinning NMR of the 216 kDa-large Tsa1 decameric assembly and solution-NMR of a designed dimeric mutant. We ascribe the conformational dynamics to structural frustration, resulting from conflicts between the disulfide-constrained reduction of mobility and the desire to fulfil other favorable contacts. This data repository contains NMR data presented in the associated manuscript AU - Schanda, Paul ID - 12820 TI - Research data of the publication "Disulfide-bond-induced structural frustration and dynamic disorder in a peroxiredoxin from MAS NMR" ER - TY - JOUR AB - We calculate reflectivities of dynamically compressed water, water-ethanol mixtures, and ammonia at infrared and optical wavelengths with density functional theory and molecular dynamics simulations. The influence of the exchange-correlation functional on the results is examined in detail. Our findings indicate that the consistent use of the HSE hybrid functional reproduces experimental results much better than the commonly used PBE functional. The HSE functional offers not only a more accurate description of the electronic band gap but also shifts the onset of molecular dissociation in the molecular dynamics simulations to significantly higher pressures. We also highlight the importance of using accurate reference standards in reflectivity experiments and reanalyze infrared and optical reflectivity data from recent experiments. Thus, our combined theoretical and experimental work explains and resolves lingering discrepancies between calculations and measurements for the investigated molecular substances under shock compression. AU - French, Martin AU - Bethkenhagen, Mandy AU - Ravasio, Alessandra AU - Hernandez, Jean Alexis ID - 13039 IS - 13 JF - Physical Review B SN - 2469-9950 TI - Ab initio calculation of the reflectivity of molecular fluids under shock compression VL - 107 ER - TY - JOUR AB - There is a need for the development of lead-free thermoelectric materials for medium-/high-temperature applications. Here, we report a thiol-free tin telluride (SnTe) precursor that can be thermally decomposed to produce SnTe crystals with sizes ranging from tens to several hundreds of nanometers. We further engineer SnTe–Cu2SnTe3 nanocomposites with a homogeneous phase distribution by decomposing the liquid SnTe precursor containing a dispersion of Cu1.5Te colloidal nanoparticles. The presence of Cu within the SnTe and the segregated semimetallic Cu2SnTe3 phase effectively improves the electrical conductivity of SnTe while simultaneously reducing the lattice thermal conductivity without compromising the Seebeck coefficient. Overall, power factors up to 3.63 mW m–1 K–2 and thermoelectric figures of merit up to 1.04 are obtained at 823 K, which represent a 167% enhancement compared with pristine SnTe. AU - Nan, Bingfei AU - Song, Xuan AU - Chang, Cheng AU - Xiao, Ke AU - Zhang, Yu AU - Yang, Linlin AU - Horta, Sharona AU - Li, Junshan AU - Lim, Khak Ho AU - Ibáñez, Maria AU - Cabot, Andreu ID - 13092 IS - 19 JF - ACS Applied Materials and Interfaces SN - 1944-8244 TI - Bottom-up synthesis of SnTe-based thermoelectric composites VL - 15 ER - TY - JOUR AB - Endocytosis is a key cellular process involved in the uptake of nutrients, pathogens, or the therapy of diseases. Most studies have focused on spherical objects, whereas biologically relevant shapes can be highly anisotropic. In this letter, we use an experimental model system based on Giant Unilamellar Vesicles (GUVs) and dumbbell-shaped colloidal particles to mimic and investigate the first stage of the passive endocytic process: engulfment of an anisotropic object by the membrane. Our model has specific ligand–receptor interactions realized by mobile receptors on the vesicles and immobile ligands on the particles. Through a series of experiments, theory, and molecular dynamics simulations, we quantify the wrapping process of anisotropic dumbbells by GUVs and identify distinct stages of the wrapping pathway. We find that the strong curvature variation in the neck of the dumbbell as well as membrane tension are crucial in determining both the speed of wrapping and the final states. AU - Azadbakht, Ali AU - Meadowcroft, Billie AU - Varkevisser, Thijs AU - Šarić, Anđela AU - Kraft, Daniela J. ID - 13094 IS - 10 JF - Nano Letters SN - 1530-6984 TI - Wrapping pathways of anisotropic dumbbell particles by Giant Unilamellar Vesicles VL - 23 ER - TY - JOUR AB - The direct, solid state, and reversible conversion between heat and electricity using thermoelectric devices finds numerous potential uses, especially around room temperature. However, the relatively high material processing cost limits their real applications. Silver selenide (Ag2Se) is one of the very few n-type thermoelectric (TE) materials for room-temperature applications. Herein, we report a room temperature, fast, and aqueous-phase synthesis approach to produce Ag2Se, which can be extended to other metal chalcogenides. These materials reach TE figures of merit (zT) of up to 0.76 at 380 K. To improve these values, bismuth sulfide (Bi2S3) particles also prepared in an aqueous solution are incorporated into the Ag2Se matrix. In this way, a series of Ag2Se/Bi2S3 composites with Bi2S3 wt % of 0.5, 1.0, and 1.5 are prepared by solution blending and hot-press sintering. The presence of Bi2S3 significantly improves the Seebeck coefficient and power factor while at the same time decreasing the thermal conductivity with no apparent drop in electrical conductivity. Thus, a maximum zT value of 0.96 is achieved in the composites with 1.0 wt % Bi2S3 at 370 K. Furthermore, a high average zT value (zTave) of 0.93 in the 300–390 K range is demonstrated. AU - Nan, Bingfei AU - Li, Mengyao AU - Zhang, Yu AU - Xiao, Ke AU - Lim, Khak Ho AU - Chang, Cheng AU - Han, Xu AU - Zuo, Yong AU - Li, Junshan AU - Arbiol, Jordi AU - Llorca, Jordi AU - Ibáñez, Maria AU - Cabot, Andreu ID - 13093 JF - ACS Applied Electronic Materials TI - Engineering of thermoelectric composites based on silver selenide in aqueous solution and ambient temperature ER - TY - JOUR AB - We use a function field version of the Hardy–Littlewood circle method to study the locus of free rational curves on an arbitrary smooth projective hypersurface of sufficiently low degree. On the one hand this allows us to bound the dimension of the singular locus of the moduli space of rational curves on such hypersurfaces and, on the other hand, it sheds light on Peyre’s reformulation of the Batyrev–Manin conjecture in terms of slopes with respect to the tangent bundle. AU - Browning, Timothy D AU - Sawin, Will ID - 13091 IS - 3 JF - Algebra and Number Theory SN - 1937-0652 TI - Free rational curves on low degree hypersurfaces and the circle method VL - 17 ER - TY - JOUR AB - The ability to control the direction of scattered light is crucial to provide flexibility and scalability for a wide range of on-chip applications, such as integrated photonics, quantum information processing, and nonlinear optics. Tunable directionality can be achieved by applying external magnetic fields that modify optical selection rules, by using nonlinear effects, or interactions with vibrations. However, these approaches are less suitable to control microwave photon propagation inside integrated superconducting quantum devices. Here, we demonstrate on-demand tunable directional scattering based on two periodically modulated transmon qubits coupled to a transmission line at a fixed distance. By changing the relative phase between the modulation tones, we realize unidirectional forward or backward photon scattering. Such an in-situ switchable mirror represents a versatile tool for intra- and inter-chip microwave photonic processors. In the future, a lattice of qubits can be used to realize topological circuits that exhibit strong nonreciprocity or chirality. AU - Redchenko, Elena AU - Poshakinskiy, Alexander V. AU - Sett, Riya AU - Zemlicka, Martin AU - Poddubny, Alexander N. AU - Fink, Johannes M ID - 13117 JF - Nature Communications TI - Tunable directional photon scattering from a pair of superconducting qubits VL - 14 ER - TY - JOUR AB - Quantum entanglement is a key resource in currently developed quantum technologies. Sharing this fragile property between superconducting microwave circuits and optical or atomic systems would enable new functionalities, but this has been hindered by an energy scale mismatch of >104 and the resulting mutually imposed loss and noise. In this work, we created and verified entanglement between microwave and optical fields in a millikelvin environment. Using an optically pulsed superconducting electro-optical device, we show entanglement between propagating microwave and optical fields in the continuous variable domain. This achievement not only paves the way for entanglement between superconducting circuits and telecom wavelength light, but also has wide-ranging implications for hybrid quantum networks in the context of modularization, scaling, sensing, and cross-platform verification. AU - Sahu, Rishabh AU - Qiu, Liu AU - Hease, William J AU - Arnold, Georg M AU - Minoguchi, Y. AU - Rabl, P. AU - Fink, Johannes M ID - 13106 IS - 6646 JF - Science KW - Multidisciplinary SN - 0036-8075 TI - Entangling microwaves with light VL - 380 ER - TY - JOUR AB - We study the representative volume element (RVE) method, which is a method to approximately infer the effective behavior ahom of a stationary random medium. The latter is described by a coefficient field a(x) generated from a given ensemble ⟨⋅⟩ and the corresponding linear elliptic operator −∇⋅a∇. In line with the theory of homogenization, the method proceeds by computing d=3 correctors (d denoting the space dimension). To be numerically tractable, this computation has to be done on a finite domain: the so-called representative volume element, i.e., a large box with, say, periodic boundary conditions. The main message of this article is: Periodize the ensemble instead of its realizations. By this, we mean that it is better to sample from a suitably periodized ensemble than to periodically extend the restriction of a realization a(x) from the whole-space ensemble ⟨⋅⟩. We make this point by investigating the bias (or systematic error), i.e., the difference between ahom and the expected value of the RVE method, in terms of its scaling w.r.t. the lateral size L of the box. In case of periodizing a(x), we heuristically argue that this error is generically O(L−1). In case of a suitable periodization of ⟨⋅⟩ , we rigorously show that it is O(L−d). In fact, we give a characterization of the leading-order error term for both strategies and argue that even in the isotropic case it is generically non-degenerate. We carry out the rigorous analysis in the convenient setting of ensembles ⟨⋅⟩ of Gaussian type, which allow for a straightforward periodization, passing via the (integrable) covariance function. This setting has also the advantage of making the Price theorem and the Malliavin calculus available for optimal stochastic estimates of correctors. We actually need control of second-order correctors to capture the leading-order error term. This is due to inversion symmetry when applying the two-scale expansion to the Green function. As a bonus, we present a stream-lined strategy to estimate the error in a higher-order two-scale expansion of the Green function. AU - Clozeau, Nicolas AU - Josien, Marc AU - Otto, Felix AU - Xu, Qiang ID - 13129 JF - Foundations of Computational Mathematics SN - 1615-3375 TI - Bias in the representative volume element method: Periodize the ensemble instead of its realizations ER - TY - GEN AB - This dataset comprises all data shown in the figures of the submitted article "Tunable directional photon scattering from a pair of superconducting qubits" at arXiv:2205.03293. Additional raw data are available from the corresponding author on reasonable request. AU - Redchenko, Elena AU - Poshakinskiy, Alexander AU - Sett, Riya AU - Zemlicka, Martin AU - Poddubny, Alexander AU - Fink, Johannes M ID - 13124 TI - Tunable directional photon scattering from a pair of superconducting qubits ER - TY - GEN AB - Data for submitted article "Entangling microwaves with light" at arXiv:2301.03315v1 AU - Sahu, Rishabh ID - 13122 TI - Entangling microwaves with light ER - TY - JOUR AB - Brachyury, a member of T-box gene family, is widely known for its major role in mesoderm specification in bilaterians. It is also present in non-bilaterian metazoans, such as cnidarians, where it acts as a component of an axial patterning system. In this study, we present a phylogenetic analysis of Brachyury genes within phylum Cnidaria, investigate differential expression and address a functional framework of Brachyury paralogs in hydrozoan Dynamena pumila. Our analysis indicates two duplication events of Brachyury within the cnidarian lineage. The first duplication likely appeared in the medusozoan ancestor, resulting in two copies in medusozoans, while the second duplication arose in the hydrozoan ancestor, resulting in three copies in hydrozoans. Brachyury1 and 2 display a conservative expression pattern marking the oral pole of the body axis in D. pumila. On the contrary, Brachyury3 expression was detected in scattered presumably nerve cells of the D. pumila larva. Pharmacological modulations indicated that Brachyury3 is not under regulation of cWnt signaling in contrast to the other two Brachyury genes. Divergence in expression patterns and regulation suggest neofunctionalization of Brachyury3 in hydrozoans. AU - Vetrova, Alexandra A. AU - Kupaeva, Daria M. AU - Kizenko, Alena AU - Lebedeva, Tatiana S. AU - Walentek, Peter AU - Tsikolia, Nikoloz AU - Kremnyov, Stanislav V. ID - 13166 JF - Scientific Reports TI - The evolutionary history of Brachyury genes in Hydrozoa involves duplications, divergence, and neofunctionalization VL - 13 ER - TY - JOUR AB - We consider the spin- 1 2 Heisenberg chain (XXX model) weakly perturbed away from integrability by an isotropic next-to-nearest neighbor exchange interaction. Recently, it was conjectured that this model possesses an infinite tower of quasiconserved integrals of motion (charges) [D. Kurlov et al., Phys. Rev. B 105, 104302 (2022)]. In this work we first test this conjecture by investigating how the norm of the adiabatic gauge potential (AGP) scales with the system size, which is known to be a remarkably accurate measure of chaos. We find that for the perturbed XXX chain the behavior of the AGP norm corresponds to neither an integrable nor a chaotic regime, which supports the conjectured quasi-integrability of the model. We then prove the conjecture and explicitly construct the infinite set of quasiconserved charges. Our proof relies on the fact that the XXX chain perturbed by next-to-nearest exchange interaction can be viewed as a truncation of an integrable long-range deformation of the Heisenberg spin chain. AU - Orlov, Pavel AU - Tiutiakina, Anastasiia AU - Sharipov, Rustem AU - Petrova, Elena AU - Gritsev, Vladimir AU - Kurlov, Denis V. ID - 13138 IS - 18 JF - Physical Review B SN - 2469-9950 TI - Adiabatic eigenstate deformations and weak integrability breaking of Heisenberg chain VL - 107 ER - TY - JOUR AB - The primary cell wall is a fundamental plant constituent that is flexible but sufficiently rigid to support the plant cell shape. Although many studies have demonstrated that reactive oxygen species (ROS) serve as important signaling messengers to modify the cell wall structure and affect cellular growth, the regulatory mechanism underlying the spatial-temporal regulation of ROS activity for cell wall maintenance remains largely unclear. Here, we demonstrate the role of the Arabidopsis (Arabidopsis thaliana) multicopper oxidase-like protein skewed 5 (SKU5) and its homolog SKU5-similar 1 (SKS1) in root cell wall formation through modulating ROS homeostasis. Loss of SKU5 and SKS1 function resulted in aberrant division planes, protruding cell walls, ectopic deposition of iron, and reduced nicotinamide adeninedinucleotide phosphate (NADPH) oxidase-dependent ROS overproduction in the root epidermis–cortex and cortex–endodermis junctions. A decrease in ROS level or inhibition of NADPH oxidase activity rescued the cell wall defects of sku5 sks1 double mutants. SKU5 and SKS1 proteins were activated by iron treatment, and iron over-accumulated in the walls between the root epidermis and cortex cell layers of sku5 sks1. The glycosylphosphatidylinositol-anchored motif was crucial for membrane association and functionality of SKU5 and SKS1. Overall, our results identified SKU5 and SKS1 as regulators of ROS at the cell surface for regulation of cell wall structure and root cell growth. AU - Chen, C AU - Zhang, Y AU - Cai, J AU - Qiu, Y AU - Li, L AU - Gao, C AU - Gao, Y AU - Ke, M AU - Wu, S AU - Wei, C AU - Chen, J AU - Xu, T AU - Friml, Jiří AU - Wang, J AU - Li, R AU - Chao, D AU - Zhang, B AU - Chen, X AU - Gao, Z ID - 13213 IS - 3 JF - Plant Physiology SN - 0032-0889 TI - Multi-copper oxidases SKU5 and SKS1 coordinate cell wall formation using apoplastic redox-based reactions in roots VL - 192 ER -