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Flow of suspensions in a hydraulic fracture consisting of Herschel-Bulkley fluid and spherical particles arxiv.org/abs/2412.19903

Flow of suspensions in a hydraulic fracture consisting of Herschel-Bulkley fluid and spherical particles

The purpose of this study is to develop a model for the flow of suspensions consisting of Herschel-Bulkley fluid mixed with spherical particles. In particular, the focus is to investigate the effect of non- Newtonian rheology of the carrying fluid on the flow behavior of a suspension. Two-dimensional steady flow problem in a vertical channel is considered, in which both the pressure gradient and gravity drive the suspension flow. Dependence of the velocity profile and particle concentration across the channel on the fluid rheology parameters and orientation of the pressure gradient is investigated. It is found that the non-uniform particle distribution in the flow across the channel leads to the non-uniform density of the suspension, which causes sinkage of the denser regions and promotes downward migration of the particles even without slip velocity. Particle and suspension fluxes are calculated for various fluid rheologies and pressure gradient orientations. The effect of slip velocity between the phases is added via filtration term that captures fluid flow once particles reach the maximum concentration and stall, and via the settling term that describes gravitational particle settling.

arXiv.org

The three most common needs for training on measurement uncertainty arxiv.org/abs/2412.18616

The three most common needs for training on measurement uncertainty

Measurement uncertainty is key to assessing, stating and improving the reliability of measurements. An understanding of measurement uncertainty is the basis for confidence in measurements and is required by many communities; among others in national metrology institutes, accreditation bodies, calibration and testing laboratories, as well as in legal metrology, at universities and in different metrology fields. An important cornerstone to convey an understanding of measurement uncertainty is to provide training. This article identifies the status and the needs for training on measurement uncertainty in each of the above communities as well as among those teaching uncertainty. It is the first study to do so across many different disciplines, and it merges many different sources of information with a focus on Europe. As a result, awareness on the training needs of different communities is raised and teachers of uncertainty are supported in addressing their audiences' needs, in improving their uncertainty-specific pedagogical knowledge and by suggestions for training materials and tools. The three needs that are most commonly encountered in the communities requiring an understanding of measurement uncertainty, are 1) to address a general lack of training on measurement uncertainty, 2) to gain a better overview of existing training on measurement uncertainty in several communities, and 3) to deliver more training on specific technical topics including use of a Monte Carlo method for propagating probability distributions and treating multivariate measurands and measurement models. These needs will serve to guide future developments in uncertainty training and will, ultimately, contribute to increasing the understanding of uncertainty.

arXiv.org

Solving Crystal Structures by Carrying Out the Calculation of the Single-Atom R1 Method in a Lottery Mode arxiv.org/abs/2412.18625

Solving Crystal Structures by Carrying Out the Calculation of the Single-Atom R1 Method in a Lottery Mode

As originally designed [Zhang & Donahue (2024), Acta Cryst. A80, 2370248.], after one cycle of calculation, the single-atom R1 (sR1) method required a user to intelligently determine a partial structure to start the next cycle. In this paper, a lottery scheme has been designed to randomly split a parent model into two child models. This allows the calculation to be carried out in care-free manner. By chance, one child model may have higher amounts of "good" atoms than the parent model. Thus, its expansion in the next cycle favors an improved model. These "lucky" results are carried onto the next cycles. while "unlucky" results in which no improvements occur are discarded. Furthermore, unchanged models are carried onto the next cycles in those "unlucky" occasions. On average a child model has the same fraction of "good" atoms as the parent. Only a substantial statistical fluctuation results in appreciable deviation. This lottery scheme works because such fluctuations do happen. Indeed, test applications with the computing power accessibly by the author have demonstrated that the designed scheme can drive an sR1 calculation to or close to reaching a correct structure solution.

arXiv.org

BoostMD: Accelerating molecular sampling by leveraging ML force field features from previous time-steps arxiv.org/abs/2412.18633

BoostMD: Accelerating molecular sampling by leveraging ML force field features from previous time-steps

Simulating atomic-scale processes, such as protein dynamics and catalytic reactions, is crucial for advancements in biology, chemistry, and materials science. Machine learning force fields (MLFFs) have emerged as powerful tools that achieve near quantum mechanical accuracy, with promising generalization capabilities. However, their practical use is often limited by long inference times compared to classical force fields, especially when running extensive molecular dynamics (MD) simulations required for many biological applications. In this study, we introduce BoostMD, a surrogate model architecture designed to accelerate MD simulations. BoostMD leverages node features computed at previous time steps to predict energies and forces based on positional changes. This approach reduces the complexity of the learning task, allowing BoostMD to be both smaller and significantly faster than conventional MLFFs. During simulations, the computationally intensive reference MLFF is evaluated only every $N$ steps, while the lightweight BoostMD model handles the intermediate steps at a fraction of the computational cost. Our experiments demonstrate that BoostMD achieves an eight-fold speedup compared to the reference model and generalizes to unseen dipeptides. Furthermore, we find that BoostMD accurately samples the ground-truth Boltzmann distribution when running molecular dynamics. By combining efficient feature reuse with a streamlined architecture, BoostMD offers a robust solution for conducting large-scale, long-timescale molecular simulations, making high-accuracy ML-driven modeling more accessible and practical.

arXiv.org

The Excited States of Chichibabin, M\"uller and related Singlet Diradicaloids based on Polyhalogenated Trityl Radicals arxiv.org/abs/2412.18638

The Excited States of Chichibabin, Müller and related Singlet Diradicaloids based on Polyhalogenated Trityl Radicals

The tris(2,4,6-trichlorophenyl)methyl radical (TTM) has inspired the synthesis of several luminescent diradicals and diradicaloids, providing an extraordinary opportunity to control the nature of the low-lying excited states by fine-tuning the diradical character. However, the photophysical properties of TTM-derived diradicals remain not fully understood yet. Here we present a comprehensive theoretical investigation on a series of symmetric TTM-derived diradicals, featuring radical moieties separated by pi-conjugated spacers of different length with distinct conjugation extension. All these diradicals exhibit a singlet electronic ground state. The nature of the lowest excited electronic states that control the pho-tophysical behavior of the diradicals, is discussed in detail. The theoretical study is complemented by a complete spectro-scopic characterization of the TTM-TTM diradical, synthesized using a novel, simpler and more efficient procedure ex-ploiting the unique reactivity of TTM. The lowest excited states of the diradicals differ qualitatively from those of TTM: two novel low-lying states emerge in the diradical, due to charge resonance (CR) between the two radical units. The low-est CR state is a dark state for symmetric diradicals. The CR nature explains the blue-shifted emission observed by in-creasing the distance between the radical centres as seen in TTM-ph-TTM. This insight suggests different design strate-gies to improve the luminescence properties of TTM-derived diradicals.

arXiv.org

Computational Assessment of Turbulent Eddy Impact on Hydrodynamic Mixing in a Stirred Tank Bioreactor with Vent based Impellers arxiv.org/abs/2412.18660

Computational Assessment of Turbulent Eddy Impact on Hydrodynamic Mixing in a Stirred Tank Bioreactor with Vent based Impellers

Homogeneity and efficient oxygen transfer are crucial for aerobic cultures, which is popularly performed in Stirred Tank Bioreactors, through internal mechanical agitation of the impellers.Although there are a number of impeller designs for achieving this purpose, there are still concerns about the ability of the impellers to yield homogeneity and mitigate or eliminate stagnant zones.In this study, a novel impeller design, with auxiliary agitators in form of vents, was introduced and evaluated for small lab-scale bioreactors. For the evaluation, 3D models of a single and double impeller configurations, placed in two different bioreactors were developed. Computational fluid dynamics was employed to carry out the hydrodynamic simulation using k-epsilon standard model in the bioreactors.Computational variables such as the flow velocity, streamlines, pressure and wall shear stress on the shaft and impellers, eddy viscosity, turbulence eddy dissipation and turbulence kinetic energy were obtained and compared in both bioreactors to evaluate the performances at speeds of 50, 100, and 150 revolutions per minute.A comparison of the results with traditional segment-segment and segment-Rushton impellers shows that our double impeller configuration performs more desirably at speeds ranging from 100 to 150 RPM. Homogeneity was also achieved in both bioreactors, and there was significant reduction of stagnant zone less than 99 percentage in the double impeller configuration and significant mitigation in the single impeller agitation.

arXiv.org

Suppressing Trapped-Electron-Mode-Driven Turbulence via Optimization of Three-Dimensional Shaping arxiv.org/abs/2412.18674

Suppressing Trapped-Electron-Mode-Driven Turbulence via Optimization of Three-Dimensional Shaping

Turbulent transport driven by trapped electron modes (TEMs) is believed to drive significant heat and particle transport in quasihelically symmetric stellarators. Two three-dimensionally-shaped magnetic configurations with suppressed trapped-electron-mode (TEM)-driven turbulence were generated through optimization that targeted quasihelical symmetry and the available energy of trapped electrons. Initial equilibria have flux surface shapes with a helically rotating negative triangularity (NT) and positive triangularity (PT). In gyrokinetic simulations, TEMs are suppressed in the reduced-TEM NT and PT configurations, showing that negative triangularity does not have the same beneficial turbulence properties over positive triangularity as seen in tokamaks. Heat fluxes from TEMs are also suppressed. Without temperature gradients and with a strong density gradient, the most unstable modes at low $k_y$ were consistent with toroidal universal instabilities (UIs) in the NT case and slab UIs in the PT case. Nonlinear simulations show that UIs drive substantial heat flux in both the NT and PT configurations. A moderate increase in $β$ halves the heat flux in the NT configuration, while suppressing the heat flux in the PT geometry. Based on the present work, future optimizations aimed at reducing electrostatic drift wave-driven turbulent transport will need to consider UIs if $β$ is sufficiently small.

arXiv.org

Reducing Noise Figure and Nonlinear Penalty in Distributed Raman Amplifier System Utilizing Low-noise Forward Pumping Technique arxiv.org/abs/2412.17815

Reducing Noise Figure and Nonlinear Penalty in Distributed Raman Amplifier System Utilizing Low-noise Forward Pumping Technique

In this paper, we experimentally and theoretically show the improvement in noise characteristics in a distributed Raman amplifier (DRA) system for wavelength division multiplexing (WDM) transmission, utilizing our proposed pumping technique. We show that forward (Fwd) pumping is clearly superior to backward (Bwd) pumping in terms of noise figure (NF) defined by amplified spontaneous emission (ASE) noise and gain. We also show that bi-directional pumping is a more desirable configuration for NF improvement. However, it is known that Bwd pumping is preferable to Fwd pumping in suppressing signal quality degradation caused by nonlinear optical effects, especially the interaction between signal and pump light. To compare these advantages and disadvantages of Fwd pumping, we conducted WDM transmission experiments using a recirculating loop including DRA and erbium doped fiber amplifiers. We measured the Q-factors of 9-channel 131.6-GBaud polarization division multiplexed probabilistically shaped 32-quadrature amplitude modulation signals while changing the ratio of Fwd pumping to Bwd pumping in the DRA. By introducing the previously proposed low-noise Fwd pumping technique, a higher Q-factor could be achieved with a lower signal launch power, even when the total Raman gain remained constant. A Q-factor improvement of 0.4 dB and signal launch power reduction of more than 3.4 dB were simultaneously achieved. We also show that when Fwd pumping was performed with a conventional pump light source, the disadvantage of Fwd pumping was more noticeable than its advantage.

arXiv.org
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