More Like this

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.

    

   more » « less
2. Spherical convex hull of random points on a wedge

   https://doi.org/10.1007/s00208-023-02704-9  

   Besau, Florian ; Gusakova, Anna ; Reitzner, Matthias ; Schütt, Carsten ; Thäle, Christoph ; Werner, Elisabeth M. ( August 2023 , Mathematische Annalen)

   Consider two half-spaces$$H_1^+$$$H_1^{+}$and$$H_2^+$$$H_2^{+}$in$${\mathbb {R}}^{d+1}$$$R^{d+1}$whose bounding hyperplanes$$H_1$$$H_1$and$$H_2$$$H_2$are orthogonal and pass through the origin. The intersection$${\mathbb {S}}_{2,+}^d:={\mathbb {S}}^d\cap H_1^+\cap H_2^+$$$S_{2,+}^d:=S^d\cap H_1^{+}\cap H_2^{+}$is a spherical convex subset of thed-dimensional unit sphere$${\mathbb {S}}^d$$$S^d$, which contains a great subsphere of dimension$$d-2$$$d-2$and is called a spherical wedge. Choosenindependent random points uniformly at random on$${\mathbb {S}}_{2,+}^d$$$S_{2,+}^d$and consider the expected facet number of the spherical convex hull of these points. It is shown that, up to terms of lower order, this expectation grows like a constant multiple of$$\log n$$$logn$. A similar behaviour is obtained for the expected facet number of a homogeneous Poisson point process on$${\mathbb {S}}_{2,+}^d$$$S_{2,+}^d$. The result is compared to the corresponding behaviour of classical Euclidean random polytopes and of spherical random polytopes on a half-sphere.

    

   more » « less
3. Acceleration and Spectral Redistribution of Cosmic Rays in Radio-jet Shear Flows

   https://doi.org/10.3847/1538-4357/acfda9  

   Webb, G. M. ; Xu, Y. ; Biermann, P. L. ; Al-Nussirat, S. ; Mostafavi, P. ; Li, G. ; Barghouty, A. F. ; Zank, G. P. ( November 2023 , The Astrophysical Journal)

   A steady-state, semi-analytical model of energetic particle acceleration in radio-jet shear flows due to cosmic-ray viscosity obtained by Webb et al. is generalized to take into account more general cosmic-ray boundary spectra. This involves solving a mixed Dirichlet–Von Neumann boundary value problem at the edge of the jet. The energetic particle distribution functionf₀(r,p) at cylindrical radiusrfrom the jet axis (assumed to lie along thez-axis) is given by convolving the particle momentum spectrum$f_0(\infty ,p\prime )$with the Green’s function$G(r,p;p\prime )$, which describes the monoenergetic spectrum solution in which$f_0\to \delta (p-p\prime )$asr→ ∞ . Previous work by Webb et al. studied only the Green’s function solution for$G(r,p;p\prime )$. In this paper, we explore for the first time, solutions for more general and realistic forms for$f_0(\infty ,p\prime )$. The flow velocityu=u(r)e_zis along the axis of the jet (thez-axis).uis independent ofz, andu(r) is a monotonic decreasing function ofr. The scattering time$\tau {(r,p)={\tau }_0(p/p_0)}^{\alpha }$in the shear flow region 0 <r<r₂, and$\tau {(r,p)={\tau }_0(p/p_0)}^{\alpha }{(r/r_2)}^s$, wheres> 0 in the regionr>r₂is outside the jet. Other original aspects of the analysis are (i) the use of cosmic ray flow lines in (r,p) space to clarify the particle spatial transport and momentum changes and (ii) the determination of the probability distribution${\psi }_p(r,p;p\prime )$that particles observed at (r,p) originated fromr→ ∞ with momentum$p\prime$. The acceleration of ultrahigh-energy cosmic rays in active galactic nuclei jet sources is discussed. Leaky box models for electron acceleration are described.

    

   more » « less
4. Trilateration Using Unlabeled Path or Loop Lengths

   https://doi.org/10.1007/s00454-023-00605-x  

   Gkioulekas, Ioannis ; Gortler, Steven J. ; Theran, Louis ; Zickler, Todd ( November 2023 , Discrete & Computational Geometry)

   Let$$\textbf{p}$$$p$be a configuration ofnpoints in$$\mathbb R^d$$$R^d$for somenand some$$d \ge 2$$$d\ge 2$. Each pair of points defines an edge, which has a Euclidean length in the configuration. A path is an ordered sequence of the points, and a loop is a path that begins and ends at the same point. A path or loop, as a sequence of edges, also has a Euclidean length, which is simply the sum of its Euclidean edge lengths. We are interested in reconstructing$$\textbf{p}$$$p$given a set of edge, path and loop lengths. In particular, we consider the unlabeled setting where the lengths are given simply as a set of real numbers, and are not labeled with the combinatorial data describing which paths or loops gave rise to these lengths. In this paper, we study the question of when$$\textbf{p}$$$p$will be uniquely determined (up to an unknowable Euclidean transform) from some given set of path or loop lengths through an exhaustive trilateration process. Such a process has already been used for the simpler problem of reconstruction using unlabeled edge lengths. This paper also provides a complete proof that this process must work in that edge-setting when given a sufficiently rich set of edge measurements and assuming that$$\textbf{p}$$$p$is generic.

    

   more » « less
5. Higher order Kirillov--Reshetikhin modules for 𝐔 q ( A n (1) ), imaginary modules and monoidal categorification

   https://doi.org/10.1515/crelle-2023-0068  

   Brito, Matheus ; Chari, Vyjayanthi ( October 2023 , Journal für die reine und angewandte Mathematik (Crelles Journal))

   We study the family of irreducible modules for quantum affine$𝔰{𝔩}_{n+1}${\mathfrak{sl}_{n+1}}whose Drinfeld polynomials are supported on just one node of the Dynkin diagram. We identify all the prime modules in this family and prove a unique factorization theorem. The Drinfeld polynomials of the prime modules encode information coming from the points of reducibility of tensor products of the fundamental modules associated to$A_m${A_{m}}with$m\le n${m\leq n}. These prime modules are a special class of the snake modules studied by Mukhin and Young. We relate our modules to the work of Hernandez and Leclerc and define generalizations of the category${\mathcal{𝒞}}^{-}${\mathscr{C}^{-}}. This leads naturally to the notion of an inflation of the corresponding Grothendieck ring. In the last section we show that the tensor product of a (higher order) Kirillov–Reshetikhin module with its dual always contains an imaginary module in its Jordan–Hölder series and give an explicit formula for its Drinfeld polynomial. Together with the results of [D. Hernandez and B. Leclerc,A cluster algebra approach toq-characters of Kirillov–Reshetikhin modules,J. Eur. Math. Soc. (JEMS) 18 2016, 5, 1113–1159] this gives examples of a product of cluster variables which are not in the span of cluster monomials. We also discuss the connection of our work with the examples arising from the work of [E. Lapid and A. Mínguez,Geometric conditions for$\mathrm{\square }$\square-irreducibility of certain representations of the general linear group over a non-archimedean local field,Adv. Math. 339 2018, 113–190]. Finally, we use our methods to give a family of imaginary modules in type$D_4${D_{4}}which do not arise from an embedding of$A_r${A_{r}}with$r\le 3${r\leq 3}in$D_4${D_{4}}.

    

   more » « less