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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)

   Abstract 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. 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)

   Abstract 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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3. Rapid likelihood free inference of compact binary coalescences using accelerated hardware

   https://doi.org/10.1088/2632-2153/ad8982  

   Chatterjee, D.; Marx, E.; Benoit, W.; Kumar, R.; Desai, M.; Govorkova, E.; Gunny, A.; Moreno, E.; Omer, R.; Raikman, R.; et al (October 2024, Machine Learning: Science and Technology)

   Abstract We report a gravitational-wave parameter estimation algorithm,AMPLFI, based on likelihood-free inference using normalizing flows. The focus ofAMPLFIis to perform real-time parameter estimation for candidates detected by machine-learning based compact binary coalescence search,Aframe. We present details of our algorithm and optimizations done related to data-loading and pre-processing on accelerated hardware. We train our model using binary black-hole (BBH) simulations on real LIGO-Virgo detector noise. Our model has $\sim 6$million trainable parameters with training times $\lesssim 24$h. Based on online deployment on a mock data stream of LIGO-Virgo data,Aframe+AMPLFIis able to pick up BBH candidates and infer parameters for real-time alerts from data acquisition with a net latency of $\sim 6$s. 

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4. 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)

   Abstract 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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5. Nontrivial nanostructure, stress relaxation mechanisms, and crystallography for pressure-induced Si-I → Si-II phase transformation

   https://doi.org/10.1038/s41467-022-28604-1  

   Chen, Hao; Levitas, Valery I.; Popov, Dmitry; Velisavljevic, Nenad (February 2022, Nature Communications)

   Abstract Crystallographic theory based on energy minimization suggests austenite-twinned martensite interfaces with specific orientation, which are confirmed experimentally for various materials. Pressure-induced phase transformation (PT) from semiconducting Si-I to metallic Si-II, due to very large and anisotropic transformation strain, may challenge this theory. Here, unexpected nanostructure evolution during Si-I → Si-II PT is revealed by combining molecular dynamics (MD), crystallographic theory, generalized for strained crystals, and in situ real-time Laue X-ray diffraction (XRD). Twinned Si-II, consisting of two martensitic variants, and unexpected nanobands, consisting of alternating strongly deformed and rotated residual Si-I and third variant of Si-II, form$$\{111\}$$ $\left\{111\right\}$interface with Si-I and produce almost self-accommodated nanostructure despite the large transformation volumetric strain of$$-0.237$$ $-0.237$. The interfacial bands arrest the$$\{111\}$$ $\left\{111\right\}$interfaces, leading to repeating nucleation-growth-arrest process and to growth by propagating$$\{110\}$$ $\left\{110\right\}$interface, which (as well as$$\{111\}$$ $\left\{111\right\}$interface) do not appear in traditional crystallographic theory. 

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