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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 effectsmore »(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. Plasmonically enhanced mid-IR light source based on tunable spectrally and directionally selective thermal emission from nanopatterned graphene

   https://doi.org/10.1038/s41598-020-73582-3  

   Shabbir, Muhammad Waqas ; Leuenberger, Michael N. ( October 2020 , Scientific Reports)

   We present a proof of concept for a spectrally selective thermal mid-IR source based on nanopatterned graphene (NPG) with a typical mobility of CVD-grown graphene (up to 3000$$\hbox {cm}^2\,\hbox {V}^{-1}\,\hbox {s}^{-1}$$${\text{cm}}^2{\text{V}}^{-1}{\text{s}}^{-1}$), ensuring scalability to large areas. For that, we solve the electrostatic problem of a conducting hyperboloid with an elliptical wormhole in the presence of anin-planeelectric field. The localized surface plasmons (LSPs) on the NPG sheet, partially hybridized with graphene phonons and surface phonons of the neighboring materials, allow for the control and tuning of the thermal emission spectrum in the wavelength regime from$$\lambda =3$$$\lambda =3$to 12$$\upmu$$$\mu$m by adjusting the size of and distance between the circular holes in a hexagonal or square lattice structure. Most importantly, the LSPs along with an optical cavity increase the emittance of graphene from about 2.3% for pristine graphene to 80% for NPG, thereby outperforming state-of-the-art pristine graphene light sources operating in the near-infrared by at least a factor of 100. According to our COMSOL calculations, a maximum emission power per area of$$11\times 10^3$$$11\times {10}^3$W/$$\hbox {m}^2$$${\text{m}}^2$at$$T=2000$$$T=2000$K for a bias voltage of$$V=23$$$V=23$V is achieved by controlling the temperature of the hot electrons through the Joule heating. By generalizing Planck’s theory to any grey body and derivingmore »the completely general nonlocal fluctuation-dissipation theorem with nonlocal response of surface plasmons in the random phase approximation, we show that the coherence length of the graphene plasmons and the thermally emitted photons can be as large as 13$$\upmu$$$\mu$m and 150$$\upmu$$$\mu$m, respectively, providing the opportunity to create phased arrays made of nanoantennas represented by the holes in NPG. The spatial phase variation of the coherence allows for beamsteering of the thermal emission in the range between$$12^\circ$$${12}^{\circ }$and$$80^\circ$$${80}^{\circ }$by tuning the Fermi energy between$$E_F=1.0$$$E_F=1.0$eV and$$E_F=0.25$$$E_F=0.25$eV through the gate voltage. Our analysis of the nonlocal hydrodynamic response leads to the conjecture that the diffusion length and viscosity in graphene are frequency-dependent. Using finite-difference time domain calculations, coupled mode theory, and RPA, we develop the model of a mid-IR light source based on NPG, which will pave the way to graphene-based optical mid-IR communication, mid-IR color displays, mid-IR spectroscopy, and virus detection.

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3. The geometric distribution of Selmer groups of elliptic curves over function fields

   https://doi.org/10.1007/s00208-022-02429-1  

   Feng, Tony ; Landesman, Aaron ; Rains, Eric M. ( September 2022 , Mathematische Annalen)

   Fix a positive integernand a finite field$${\mathbb {F}}_q$$$F_q$. We study the joint distribution of the rank$${{\,\mathrm{rk}\,}}(E)$$$\mathrm{rk}\left(E\right)$, then-Selmer group$$\text {Sel}_n(E)$$${\text{Sel}}_n\left(E\right)$, and then-torsion in the Tate–Shafarevich group Equation missing<#comment/>asEvaries over elliptic curves of fixed height$$d \ge 2$$$d\ge 2$over$${\mathbb {F}}_q(t)$$$F_q\left(t\right)$. We compute this joint distribution in the largeqlimit. We also show that the “largeq, then large height” limit of this distribution agrees with the one predicted by Bhargava–Kane–Lenstra–Poonen–Rains.
4. Improved Merlin–Arthur Protocols for Central Problems in Fine-Grained Complexity

   https://doi.org/10.1007/s00453-023-01102-6  

   Akmal, Shyan ; Chen, Lijie ; Jin, Ce ; Raj, Malvika ; Williams, Ryan ( February 2023 , Algorithmica)

   In a Merlin–Arthur proof system, the proof verifier (Arthur) accepts valid proofs (from Merlin) with probability 1, and rejects invalid proofs with probability arbitrarily close to 1. The running time of such a system is defined to be the length of Merlin’s proof plus the running time of Arthur. We provide new Merlin–Arthur proof systems for some key problems in fine-grained complexity. In several cases our proof systems have optimal running time. Our main results include:

   Certifying that a list ofnintegers has no 3-SUM solution can be done in Merlin–Arthur time$$\tilde{O}(n)$$$\tilde{O}\left(n\right)$. Previously, Carmosino et al. [ITCS 2016] showed that the problem has a nondeterministic algorithm running in$$\tilde{O}(n^{1.5})$$$\tilde{O}\left(n^{1.5}\right)$time (that is, there is a proof system with proofs of length$$\tilde{O}(n^{1.5})$$$\tilde{O}\left(n^{1.5}\right)$and a deterministic verifier running in$$\tilde{O}(n^{1.5})$$$\tilde{O}\left(n^{1.5}\right)$time).

   Counting the number ofk-cliques with total edge weight equal to zero in ann-node graph can be done in Merlin–Arthur time$${\tilde{O}}(n^{\lceil k/2\rceil })$$$\tilde{O}\left(n^{\lceil k/2\rceil }\right)$(where$$k\ge 3$$$k\ge 3$). For oddk, this bound can be further improved for sparse graphs: for example, counting the number of zero-weight triangles in anm-edge graph can be done in Merlin–Arthur time$${\tilde{O}}(m)$$$\tilde{O}\left(m\right)$. Previous Merlin–Arthur protocols by Williams [CCC’16] and Björklund and Kaski [PODC’16] could only countk-cliques in unweighted graphs, and had worse running times for smallk.

   Computing the All-Pairsmore »Shortest Distances matrix for ann-node graph can be done in Merlin–Arthur time$$\tilde{O}(n^2)$$$\tilde{O}\left(n^2\right)$. Note this is optimal, as the matrix can have$$\Omega (n^2)$$$\Omega \left(n^2\right)$nonzero entries in general. Previously, Carmosino et al. [ITCS 2016] showed that this problem has an$$\tilde{O}(n^{2.94})$$$\tilde{O}\left(n^{2.94}\right)$nondeterministic time algorithm.

   Certifying that ann-variablek-CNF is unsatisfiable can be done in Merlin–Arthur time$$2^{n/2 - n/O(k)}$$$2^{n/2-n/O\left(k\right)}$. We also observe an algebrization barrier for the previous$$2^{n/2}\cdot \textrm{poly}(n)$$$2^{n/2}·\text{poly}\left(n\right)$-time Merlin–Arthur protocol of R. Williams [CCC’16] for$$\#$$$\#$SAT: in particular, his protocol algebrizes, and we observe there is no algebrizing protocol fork-UNSAT running in$$2^{n/2}/n^{\omega (1)}$$$2^{n/2}/n^{\omega \left(1\right)}$time. Therefore we have to exploit non-algebrizing properties to obtain our new protocol.

   Certifying a Quantified Boolean Formula is true can be done in Merlin–Arthur time$$2^{4n/5}\cdot \textrm{poly}(n)$$$2^{4n/5}·\text{poly}\left(n\right)$. Previously, the only nontrivial result known along these lines was an Arthur–Merlin–Arthur protocol (where Merlin’s proof depends on some of Arthur’s coins) running in$$2^{2n/3}\cdot \textrm{poly}(n)$$$2^{2n/3}·\text{poly}\left(n\right)$time.

   Due to the centrality of these problems in fine-grained complexity, our results have consequences for many other problems of interest. For example, our work implies that certifying there is no Subset Sum solution tonintegers can be done in Merlin–Arthur time$$2^{n/3}\cdot \textrm{poly}(n)$$$2^{n/3}·\text{poly}\left(n\right)$, improving on the previous best protocol by Nederlof [IPL 2017] which took$$2^{0.49991n}\cdot \textrm{poly}(n)$$$2^{0.49991n}·\text{poly}\left(n\right)$time.

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5. Deformations and moduli of irregular canonical covers with $$K^2=4p_g-8$$

   https://doi.org/10.1007/s13163-023-00462-5  

   Bangere, Purnaprajna ; Gallego, Francisco Javier ; Mukherjee, Jayan ; Raychaudhury, Debaditya ( March 2023 , Revista Matemática Complutense)

   In this article, we study the moduli of irregular surfaces of general type with at worst canonical singularities satisfying$$K^2 = 4p_g-8$$$K^2=4p_g-8$, for any even integer$$p_g\ge 4$$$p_g\ge 4$. These surfaces also have unbounded irregularityq. We carry out our study by investigating the deformations of the canonical morphism$$\varphi :X\rightarrow {\mathbb {P}}^N$$$\phi :X\to P^N$, where$$\varphi $$$\phi$is a quadruple Galois cover of a smooth surface of minimal degree. These canonical covers are classified in Gallego and Purnaprajna (Trans Am Math Soc 360(10):5489-5507, 2008) into four distinct families, one of which is the easy case of a product of curves. The main objective of this article is to study the deformations of the other three, non trivial, unbounded families. We show that any deformation of$$\varphi $$$\phi$factors through a double cover of a ruled surface and, hence, is never birational. More interestingly, we prove that, with two exceptions, a general deformation of$$\varphi $$$\phi$is two-to-one onto its image, whose normalization is a ruled surface of appropriate irregularity. We also show that, with the exception of one family, the deformations ofXare unobstructed even though$$H^2(T_X)$$$H^2\left(T_X\right)$does not vanish. Consequently,Xbelongs to a unique irreducible component of the Gieseker moduli space. These irreducible components are uniruled. As a result of all this, we showmore »the existence of infinitely many moduli spaces, satisfying the strict Beauville inequality$$p_g > 2q-4$$$p_g>2q-4$, with an irreducible component that has a proper quadruple sublocus where the degree of the canonical morphism jumps up. These components are above the Castelnuovo line, but nonetheless parametrize surfaces with non birational canonical morphisms. The existence of jumping subloci is a contrast with the moduli of surfaces with$$K^2 = 2p_g- 4$$$K^2=2p_g-4$, studied by Horikawa. Irreducible moduli components with a jumping sublocus also present a similarity and a difference to the moduli of curves of genus$$g\ge 3$$$g\ge 3$, for, like in the case of curves, the degree of the canonical morphism goes down outside a closed sublocus but, unlike in the case of curves, it is never birational. Finally, our study shows that there are infinitely many moduli spaces with an irreducible component whose general elements have non birational canonical morphism and another irreducible component whose general elements have birational canonical map.

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