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1. Evidence of a liquid–liquid phase transition in H$$_2$$O and D$$_2$$O from path-integral molecular dynamics simulations

   https://doi.org/10.1038/s41598-022-09525-x  

   Eltareb, Ali ; Lopez, Gustavo E. ; Giovambattista, Nicolas ( April 2022 , Scientific Reports)

   We perform path-integral molecular dynamics (PIMD), ring-polymer MD (RPMD), and classical MD simulations of H$$_2$$${}_2$O and D$$_2$$${}_2$O using the q-TIP4P/F water model over a wide range of temperatures and pressures. The density$$\rho (T)$$$\rho \left(T\right)$, isothermal compressibility$$\kappa _T(T)$$${\kappa }_T\left(T\right)$, and self-diffusion coefficientsD(T) of H$$_2$$${}_2$O and D$$_2$$${}_2$O are in excellent agreement with available experimental data; the isobaric heat capacity$$C_P(T)$$$C_P\left(T\right)$obtained from PIMD and MD simulations agree qualitatively well with the experiments. Some of these thermodynamic properties exhibit anomalous maxima upon isobaric cooling, consistent with recent experiments and with the possibility that H$$_2$$${}_2$O and D$$_2$$${}_2$O exhibit a liquid-liquid critical point (LLCP) at low temperatures and positive pressures. The data from PIMD/MD for H$$_2$$${}_2$O and D$$_2$$${}_2$O can be fitted remarkably well using the Two-State-Equation-of-State (TSEOS). Using the TSEOS, we estimate that the LLCP for q-TIP4P/F H$$_2$$${}_2$O, from PIMD simulations, is located at$$P_c = 167 \pm 9$$$P_c=167\pm 9$ MPa,$$T_c = 159 \pm 6$$$T_c=159\pm 6$ K, and$$\rho _c = 1.02 \pm 0.01$$${\rho }_c=1.02\pm 0.01$ g/cm$$^3$$${}^3$. Isotope substitution effects are important; the LLCP location in q-TIP4P/F D$$_2$$${}_2$O is estimated to be$$P_c = 176 \pm 4$$$P_c=176\pm 4$ MPa,$$T_c = 177 \pm 2$$$T_c=177\pm 2$ K, and$$\rho _c = 1.13 \pm 0.01$$${\rho }_c=1.13\pm 0.01$ g/cm$$^3$$${}^3$. Interestingly, for the water model studied, differences in the LLCP location from PIMD and MD simulations suggest that nuclear quantum effects (i.e., atoms delocalization) play an important role in the thermodynamics of water around the LLCP (from the MD simulations of q-TIP4P/F water,$$P_c = 203 \pm 4$$$P_c=203\pm 4$ MPa,$$T_c = 175 \pm 2$$$T_c=175\pm 2$ K, and$$\rho _c = 1.03 \pm 0.01$$${\rho }_c=1.03\pm 0.01$ g/cm$$^3$$${}^3$). Overall, our results strongly support the LLPT scenario to explain water anomalous behavior, independently of the fundamental differences between classical MD and PIMD techniques. The reported values of$$T_c$$$T_c$for D$$_2$$${}_2$O and, particularly, H$$_2$$${}_2$O suggest that improved water models are needed for the study of supercooled water.

    

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2. SL-Hyper-FleX: a cognitive and flexible-bandwidth optical datacom network by self-supervised learning [Invited]

   https://doi.org/10.1364/JOCN.439801  

   Liu, Che-Yu ; Chen, Xiaoliang ; Li, Zhaohui ; Proietti, Roberto ; Yoo, S_J_Ben ( December 2021 , Journal of Optical Communications and Networking)

   This paper presents a cognitive flexible-bandwidth optical interconnect architecture for datacom networks. The proposed architecture leverages silicon photonic reconfigurable all-to-all switch fabrics interconnecting top-of-rack switches arranged in a Hyper-X-like topology with a cognitive control plane for optical reconfiguration by self-supervised learning. The proposed approach makes use of a clustering algorithm to learn the traffic patterns from historical traces. We developed a heuristic algorithm for optimizing the intra-pod connectivity graph for each identified traffic pattern. Further, to mitigate the scalability issue induced by frequent clustering operations, we parameterized the learned traffic patterns by a support vector machine classifier. The classifier is trained offline by self-labeled data to enable the classification of traffic matrices during online operations, thereby facilitating cognitive reconfiguration decision making. The simulation results show that compared with a static all-to-all interconnection, the proposed approach can improve the throughput by up to$1.62\times <\#comment/>$while reducing the end-to-end packet latency and flow completion time by up to$3.84\times <\#comment/>$and$20\times <\#comment/>$, respectively.

    

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3. Characterization of SABRE crystal NaI-33 with direct underground counting

   https://doi.org/10.1140/epjc/s10052-021-09098-5  

   Antonello, M. ; Arnquist, I. J. ; Barberio, E. ; Baroncelli, T. ; Benziger, J. ; Bignell, L. J. ; Bolognino, I. ; Calaprice, F. ; Copello, S. ; Dafinei, I. ; et al ( April 2021 , The European Physical Journal C)

   Ultra-pure NaI(Tl) crystals are the key element for a model-independent verification of the long standing DAMA result and a powerful means to search for the annual modulation signature of dark matter interactions. The SABRE collaboration has been developing cutting-edge techniques for the reduction of intrinsic backgrounds over several years. In this paper we report the first characterization of a 3.4 kg crystal, named NaI-33, performed in an underground passive shielding setup at LNGS. NaI-33 has a record low$$^{39}$$${}^{39}$K contamination of 4.3 ± 0.2 ppb as determined by mass spectrometry. We measured a light yield of 11.1 ± 0.2 photoelectrons/keV and an energy resolution of 13.2% (FWHM/E) at 59.5 keV. We evaluated the activities of$$^{226}$$${}^{226}$Ra and$$^{228}$$${}^{228}$Th inside the crystal to be$$5.9\pm 0.6~\upmu $$$5.9\pm 0.6\mu$Bq/kg and$$1.6\pm 0.3~\upmu $$$1.6\pm 0.3\mu$Bq/kg, respectively, which would indicate a contamination from$$^{238}$$${}^{238}$U and$$^{232}$$${}^{232}$Th at part-per-trillion level. We measured an activity of 0.51 ± 0.02 mBq/kg due to$$^{210}$$${}^{210}$Pb out of equilibrium and a$$\alpha $$$\alpha$quenching factor of 0.63 ± 0.01 at 5304 keV. We illustrate the analyses techniques developed to reject electronic noise in the lower part of the energy spectrum. A cut-based strategy and a multivariate approach indicated a rate, attributed to the intrinsic radioactivity of the crystal, of$$\sim $$$\sim$1 count/day/kg/keV in the [5–20] keV region.

    

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4. Machine-learning-aided cognitive reconfiguration for flexible-bandwidth HPC and data center networks [Invited]

   https://doi.org/10.1364/JOCN.412360  

   Chen, Xiaoliang ; Proietti, Roberto ; Fariborz, Marjan ; Liu, Che-Yu ; Yoo, S_J_Ben ( January 2021 , Journal of Optical Communications and Networking)

   This paper proposes a machine-learning (ML)-aided cognitive approach for effective bandwidth reconfiguration in optically interconnected datacenter/high-performance computing (HPC) systems. The proposed approach relies on a Hyper-X-like architecture augmented with flexible-bandwidth photonic interconnections at large scales using a hierarchical intra/inter-POD photonic switching layout. We first formulate the problem of the connectivity graph and routing scheme optimization as a mixed-integer linear programming model. A two-phase heuristic algorithm and a joint optimization approach are devised to solve the problem with low time complexity. Then, we propose an ML-based end-to-end performance estimator design to assist the network control plane with intelligent decision making for bandwidth reconfiguration. Numerical simulations using traffic distribution profiles extracted from HPC applications traces as well as random traffic matrices verify the accuracy performance of the ML design estimator ($<<\#comment/>9\mathrm{\%<\#comment/>}$error) and demonstrate up to$5\times <\#comment/>$throughput gain from the proposed approach compared with the baseline Hyper-X network using fixed all-to-all intra/inter-portable data center interconnects.

    

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5. Local-in-time existence of a free-surface 3D Euler flow with H 2+δ initial vorticity in a neighborhood of the free boundary

   https://doi.org/10.1088/1361-6544/aca5e3  

   Kukavica, I ; Ożański, W S ( December 2022 , Nonlinearity)

   We consider the three-dimensional Euler equations in a domain with a free boundary with no surface tension. We assume that$u_0\in H^{2.5+\delta }$is such that$\mathrm{c}\mathrm{u}\mathrm{r}\mathrm{l}{u}_0\in H^{2+\delta }$in an arbitrarily small neighborhood of the free boundary, and we use the Lagrangian approach to derive an a priori estimate that can be used to prove local-in-time existence and uniqueness of solutions under the Rayleigh–Taylor stability condition.

    

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