Violation of Local Detailed Balance Despite a Clear Time-Scale Separation

Integrating out fast degrees of freedom is known to yield, to a good approximation, memory-less, i.e. Markovian, dynamics. In the presence of such a time-scale separation local detailed balance is believed to emerge and to guarantee thermodynamic consistency arbitrarily far from equilibrium. Here we present a transparent example of a Markov model of a molecular motor where local detailed balance can be violated despite a clear time-scale separation and hence Markovian dynamics. Driving the system far from equilibrium can lead to a violation of local detailed balance against the driving force. We further show that local detailed balance can be restored, even in the presence of memory, if the coarse-graining is carried out as Milestoning. Our work establishes Milestoning not only as a kinetically but for the first time also as a thermodynamically consistent coarse-graining method. Our results are relevant as soon as individual transition paths are appreciable or can be resolved

Thermodynamic uncertainty relation bounds the extent of anomalous diffusion

In a finite system driven out of equilibrium by a constant external force the thermodynamic uncertainty relation (TUR) bounds the variance of the conjugate current variable by the thermodynamic cost of maintaining the nonequilibrium stationary state. Here we highlight a new facet of the TUR by showing that it also bounds the timescale on which a finite system can exhibit anomalous kinetics. In particular, we demonstrate that the TUR bounds subdiffusion in a single file confined to a ring as well as a dragged Gaussian polymer chain even when detailed balance is satisfied. Conversely, the TUR bounds the onset of superdiffusion in the active comb model. Remarkably, the fluctuations in a comb model evolving from a steady state behave anomalously as soon as detailed balance is broken. Our work establishes a link between stochastic thermodynamics and the field of anomalous dynamics that will fertilize further investigations of thermodynamic consistency of anomalous diffusion models

Equation of state of cubic boron nitride at high pressures and temperatures

We report accurate measurements of the equation of state (EOS) of cubic boron nitride by x-ray diffraction up to 160 GPa at 295 K and 80 GPa in the range 500-900 K. Experiments were performed on single-crystals embedded in a quasi-hydrostatic pressure medium (helium or neon). Comparison between the present EOS data at 295 K and literature allows us to critically review the recent calibrations of the ruby standard. The full P-V-T data set can be represented by a Mie-Gr\"{u}neisen model, which enables us to extract all relevant thermodynamic parameters: bulk modulus and its first pressure-derivative, thermal expansion coefficient, thermal Gr\"{u}neisen parameter and its volume dependence. This equation of state is used to determine the isothermal Gr\"{u}neisen mode parameter of the Raman TO band. A new formulation of the pressure scale based on this Raman mode, using physically-constrained parameters, is deduced.Comment: 8 pages, 7 figure

Scattering fingerprints of two-state dynamics

Particle transport in complex environments such as the interior of living cells is often (transiently) non-Fickian or anomalous, that is, it deviates from the laws of Brownian motion. Such anomalies may be the result of small-scale spatio-temporal heterogeneities in, or viscoelastic properties of, the medium, molecular crowding, etc. Often the observed dynamics displays multi-state characteristics, i.e. distinct modes of transport dynamically interconverting between each other in a stochastic manner. Reliably distinguishing between single- and multi-state dynamics is challenging and requires a combination of distinct approaches. To complement the existing methods relying on the analysis of the particle's mean squared displacement, position- or displacement-autocorrelation function, and propagators, we here focus on 'scattering fingerprints' of multi-state dynamics. We develop a theoretical framework for two-state scattering signatures—the intermediate scattering function and dynamic structure factor—and apply it to the analysis of simple model systems as well as particle-tracking experiments in living cells. We consider inert tracer-particle motion as well as systems with an internal structure and dynamics. Our results may generally be relevant for the interpretation of state-of-the-art differential dynamic microscopy experiments on complex particulate systems, as well as inelastic or quasielastic neutron (incl. spin-echo) and x-ray scattering probing structural and dynamical properties of macromolecules, when the underlying dynamics displays two-state transport

“I see myself as a STEM person”: Exploring high school students’ self-identification with STEM

In the literature, STEM identity tends to be characterized either as students' relationship with the STEM field “as a whole,” or their relationship with a particular STEM area, such as science. With this study, we add to the existing scholarship by characterizing the profiles of students who identified themselves as “STEM people.” A 52-item questionnaire was administered to 1004 students aged 12–16 from high schools in and around Barcelona, Spain. To profile different groups of students, we performed a hierarchical cluster analysis that included responses relating to participants' interest, competence, self-efficacy, and aspirations to different STEM and non-STEM areas. Our analysis generated six different clusters, which we interpreted as ranging from positive to negative self-identification with STEM. Our particular interest was in the two clusters we interpreted as exhibiting positive STEM identity (C1 and C2). The analysis suggested that there were two different ways of considering oneself as a STEM person. Students who self-identified as STEM people were either more inclined toward technology and engineering (C1) or science (C2), particularly in terms of their aspirations. These two clusters were also strongly gendered, with C1 being dominated by boys and C2 by girls. Although our findings suggest the existence of a conscious “sense of STEM identity,” we suggest that students who self-identified as STEM people may have ascribed different meanings to the STEM based on their preferences. As such, this study questions the suitability of studying STEM identity “as a whole” without also considering how students relate to individual STEM and non-STEM areas

The high-pressure phase of boron, {\gamma}-B28: disputes and conclusions of 5 years after discovery

{\gamma}-B28 is a recently established high-pressure phase of boron. Its structure consists of icosahedral B12 clusters and B2 dumbbells in a NaCl-type arrangement (B2){\delta}+(B12){\delta}- and displays a significant charge transfer {\delta}~0.5- 0.6. The discovery of this phase proved essential for the understanding and construction of the phase diagram of boron. {\gamma}-B28 was first experimentally obtained as a pure boron allotrope in early 2004 and its structure was discovered in 2006. This paper reviews recent results and in particular deals with the contentious issues related to the equation of state, hardness, putative isostructural phase transformation at ~40 GPa, and debates on the nature of chemical bonding in this phase. Our analysis confirms that (a) calculations based on density functional theory give an accurate description of its equation of state, (b) the reported isostructural phase transformation in {\gamma}-B28 is an artifact rather than a fact, (c) the best estimate of hardness of this phase is 50 GPa, (d) chemical bonding in this phase has a significant degree of ionicity. Apart from presenting an overview of previous results within a consistent view grounded in experiment, thermodynamics and quantum mechanics, we present new results on Bader charges in {\gamma}-B28 using different levels of quantum-mechanical theory (GGA, exact exchange, and HSE06 hybrid functional), and show that the earlier conclusion about significant degree of partial ionicity in this phase is very robust

A review of geometric dimensioning and tolerancing (GD&T) of additive manufacturing and powder bed fusion lattices

Copyright © The Author(s) 2022. To increase industrial adoption, part qualification and certification of the additive manufacturing (AM) process are crucial through geometric benchmarking as well as optimising the properties and process parameters. However, an extensive research gap remains concerning the geometric dimensioning and tolerancing (GD&T) of AM parts. This paper presents a review on the state-of-art GD&T benchmarking of powder bed fusion techniques enabling complex geometrical features like lattices. The study found a lack of design guidelines and standardised measurement techniques for lattice features and profiles.European Union, through a project call “H2020-WIDESPREAD-05-2017-Twinning” Grant number 810708 and project name Increasing Excellence on Advanced Additive Manufacturing (INEX-ADAM)

Lysine/RNA-interactions drive and regulate biomolecular condensation.

Cells form and use biomolecular condensates to execute biochemical reactions. The molecular properties of non-membrane-bound condensates are directly connected to the amino acid content of disordered protein regions. Lysine plays an important role in cellular function, but little is known about its role in biomolecular condensation. Here we show that protein disorder is abundant in protein/RNA granules and lysine is enriched in disordered regions of proteins in P-bodies compared to the entire human disordered proteome. Lysine-rich polypeptides phase separate into lysine/RNA-coacervates that are more dynamic and differ at the molecular level from arginine/RNA-coacervates. Consistent with the ability of lysine to drive phase separation, lysine-rich variants of the Alzheimer's disease-linked protein tau undergo coacervation with RNA in vitro and bind to stress granules in cells. Acetylation of lysine reverses liquid-liquid phase separation and reduces colocalization of tau with stress granules. Our study establishes lysine as an important regulator of cellular condensation

Interactions of the potent synthetic AT1 antagonist analog BV6 with membrane bilayers and mesoporous silicate matrices

The present work describes the drug:membrane interactions and a drug delivery system of the novel potent AT1 blocker BV6. This designed analog has most of the pharmacological segments of losartan and an additional biphenyltetrazole moiety resulting in increased lipophilicity. We found that BV6:membrane interactions lead to compact bilayers that may in part explain its higher in vitro activity compared to losartan since such environment may facilitate its approach to AT1 receptor. Its high docking score to AT1 receptor stems from more hydrophobic interactions compared to losartan. X-ray powder diffraction (XRPD) and thermogravimetric analysis (TGA) have shown that BV6 has a crystalline form that is not decomposed completely up to 600 °C. These properties are desirable for a drug molecule. BV6 can also be incorporated into a mesoporous silicate drug-delivery matrix SBA-15. The properties of the obtained drug-delivery system have been inspected by XRD, 13C CP/MAS, TGA and nitrogen sorption experiments

The Influence of Copper on the Microtexture of Fe-Si-Al Alloys for Non-Oriented Electrical Sheets

The effect of copper content in the range of 0,01 - 0,6 wt.% on the microtexture of some Fe-Si-Al non-oriented electrical sheets containing several impurity elements was investigated. The sheets were laboratory-manufactured and industrial samples of non-oriented electrical steels, decarburized and recrystallized, before the final annealing. Using the EBSD (electron backscatter diffraction) the microtexture was determined. It was found that the microtexture of the alloys containing more copper had fewer crystal grains with easy direction of magnetization in the sheet rolling plane. It was concluded that copper has a negative influence on the magnetic properties of soft-magnetic steel sheets