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We present a novel framework for the equation of state of dense and hot quantum chromodynamics (QCD), which focuses on the region of the phase diagram relevant for neutron star mergers and core-collapse supernovae. The model combines predictions from the gauge/gravity duality with input from lattice field theory, QCD perturbation theory, chiral effective theory, and statistical modeling. It is therefore, by construction, in good agreement with theoretical constraints both at low and high densities and temperatures. The main ingredients of our setup are the nonperturbative V-QCD model based on the gauge/gravity duality, a van der Waals model for nucleon liquid, and the DD2 version of the Hempel-Schaffner-Bielich statistical model of nuclear matter. By consistently combining these models, we also obtain a description for the nuclear to quark matter phase transition and its critical end point. The parameter dependence of the model is represented by three (soft, intermediate, and stiff) variants of the equation of state, all of which agree with observational constraints from neutron stars and their mergers. We discuss resulting constraints for the equation of state, predictions for neutron stars, and the location of the critical point.
Highlights
• Sampling the large conformational space of disordered proteins requires extensive molecular dynamics (MD) simulations.
• Fragment assembly complements MD simulations to produce extensive ensembles of disordered proteins with atomic detail.
• Hierarchical chain growth (HCG) ensembles capture key experimental descriptors “out of the box”.
• HCG has revealed local structural characteristics associated with protein dysfunction in neurodegeneration.
Abstract
Disordered proteins and nucleic acids play key roles in cellular function and disease. Here, we review recent advances in the computational exploration of the conformational dynamics of flexible biomolecules. While atomistic molecular dynamics (MD) simulation has seen a lot of improvement in recent years, large-scale computing resources and careful validation are required to simulate full-length disordered biopolymers in solution. As a computationally efficient alternative, hierarchical chain growth (HCG) combines pre-sampled chain fragments in a statistically reproducible manner into ensembles of full-length atomically detailed biomolecular structures. Experimental data can be integrated during and after chain assembly. Applications to the neurodegeneration-linked proteins α-synuclein, tau, and TDP-43, including as condensate, illustrate the use of HCG. We conclude by highlighting the emerging connections to AI-based structural modeling including AlphaFold2.
Recent lattice QCD results, comparing to a hadron resonance gas model, have shown the need for hundreds of particles in hadronic models. These extra particles influence both the equation of state and hadronic interactions within hadron transport models. Here, we introduce the PDG21+ particle list, which contains the most up-to-date database of particles and their properties. We then convert all particles decays into 2 body decays so that they are compatible with SMASH in order to produce a more consistent description of a heavy-ion collision.
We investigate the magnetism of a previously unexplored distorted spin-1/2 kagome model consisting of three symmetry-inequivalent nearest-neighbor antiferromagnetic Heisenberg couplings Jhexagon, J and J', and uncover a rich ground state phase diagram even at the classical level. Using analytical arguments and numerical techniques we identify a collinear Q = 0 magnetic phase, two unusual non-collinear coplanar Q = (1/3,1/3) phases and a classical spin liquid phase with a degenerate manifold of non-coplanar ground states, resembling the jammed spin liquid phase found in the context of a bond-disordered kagome antiferromagnet. We further show with density functional theory calculations that the recently synthesized Y-kapellasite Y3Cu9(OH)19Cl8 is a realization of this model and predict its ground state to lie in the region of Q = (1/3,1/3) order, which remains stable even after inclusion of quantum fluctuation effects within variational Monte Carlo and pseudofermion functional renormalization group. The presented model opens a new direction in the study of kagome antiferromagnets.
The families of organic charge-transfer salts 𝜅-(BEDT-TTF)2𝑋 and 𝜅-(BETS)2𝑋, where BEDT-TTF and BETS stand for the organic donor molecules C10H8S8 and C10H8S4Se4, respectively, and X for an inorganic electron acceptor, have been proven to serve as a powerful playground for the investigation of the physics of frustrated Mott insulators. These materials have been ascribed a model character, since the dimerization of the organic molecules allows to map these materials onto a single band Hubbard model, in which the dimers reside on an anisotropic triangular lattice. By changing the inorganic unit X or applying physical pressure, the correlation strength and anisotropy of the triangular lattice can be varied. This has led to the discovery of a variety of exotic phenomena, including quantum-spin liquid states, a plethora of long-range magnetic orders in proximity to a Mott metal-insulator transition, and unconventional superconductivity. While many of these phenomena can be described within this effective one-band Hubbard model on a triangular lattice, it has become evident in recent years that this simplified description is insufficient to capture all observed magnetic and electronic properties. The ingredients for generalized models that are relevant include, but are not limited to, spin-orbit coupling, intra-dimer charge and spin degrees of freedom, electron-lattice coupling, as well as disorder effects. Here, we review selected theoretical and experimental discoveries that clearly demonstrate the relevance thereof. At the same time, we outline that these aspects are not only relevant to this class of organic charge-transfer salts, but are also receiving increasing attention in other classes of inorganic strongly correlated electron systems. This reinforces the model character that the 𝜅-phase organic charge-transfer salts have for understanding and discovering novel phenomena in strongly correlated electron systems from a theoretical and experimental point of view.
Electronic and magnetic properties of the RuX3 (X=Cl, Br, I) family: two siblings - and a cousin?
(2022)
Motivated by reports of metallic behavior in the recently synthesized RuI3, in contrast to the Mott-insulating nature of the actively discussed α-RuCl3, as well as RuBr3, we present a detailed comparative analysis of the electronic and magnetic properties of this family of trihalides. Using a combination of first-principles calculations and effective-model considerations, we conclude that RuI3, similarly to the other two members, is most probably on the verge of a Mott insulator, but with much smaller magnetic moments and strong magnetic frustration. We predict the ideal pristine crystal of RuI3 to have a nearly vanishing conventional nearest-neighbor Heisenberg interaction and to be a quantum spin liquid candidate of a possibly different kind than the Kitaev spin liquid. In order to understand the apparent contradiction to the reported resistivity ρ, we analyze the experimental evidence for all three compounds and propose a scenario for the observed metallicity in existing samples of RuI3. Furthermore, for the Mott insulator RuBr3, we obtain a magnetic Hamiltonian of a similar form to that in the much-discussed α-RuCl3 and show that this Hamiltonian is in agreement with experimental evidence in RuBr3.
Due to the small photon momentum, optical spectroscopy commonly probes magnetic excitations only at the center of the Brillouin zone; however, there are ways to override this restriction. In case of the distorted kagome quantum magnet Y-kapellasite, Y3Cu9(OH)19Cl8, under scrutiny here, the spin (magnon) density of states (SDOS) can be accessed over the entire Brillouin zone through three-center magnon excitations. This mechanism is aided by the three different magnetic sublattices and strong short-range correlations in the distorted kagome lattice. The results of THz time-domain experiments agree remarkably well with linear spin-wave theory (LSWT). Relaxing the conventional zone-center constraint of photons gives a new aspect to probe magnetism in matter.
The new heavy ion superconducting continuous wave HElmholtz LInear ACcelerator (HELIAC) is under construction at GSI. A normal conducting injector, comprising an ECR ion source, an RFQ and a DTL, is recently in development. The new Interdigital H-mode DTL, presented in this paper, accelerates the heavy ion beam from 300 to 1400 keV/u, applying an Alternating Phase Focusing (APF) beam dynamics scheme. This APF section, consisting of two separately controlled tanks, has to provide for stable routine operation with assistance of dedicated beam diagnostics devices in the Intertank section. The installed quadrupole lenses and beam steerers installed there ensure full transmission in a wide range of input beam parameters.
Bounded rationality is one crucial component in human behaviours. It plays a key role in the typical collective behaviour of evacuation, in which heterogeneous information can lead to deviations from optimal choices. In this study, we propose a framework of deep learning to extract a key dynamical parameter that drives crowd evacuation behaviour in a cellular automaton (CA) model. On simulation data sets of a replica dynamic CA model, trained deep convolution neural networks (CNNs) can accurately predict dynamics from multiple frames of images. The dynamical parameter could be regarded as a factor describing the optimality of path-choosing decisions in evacuation behaviour. In addition, it should be noted that the performance of this method is robust to incomplete images, in which the information loss caused by cutting images does not hinder the feasibility of the method. Moreover, this framework provides us with a platform to quantitatively measure the optimal strategy in evacuation, and this approach can be extended to other well-designed crowd behaviour experiments.
The production of K∗(892)0 and ϕ(1020) mesons in proton-proton (pp) and lead-lead (Pb-Pb) collisions at sNN−−−√=5.02 TeV has been measured using the ALICE detector at the Large Hadron Collider (LHC). The transverse momentum (pT) distributions of K∗(892)0 and ϕ(1020) mesons have been measured at midrapidity (|y|<0.5) up to pT=20 GeV/c in inelastic pp collisions and for several Pb-Pb collision centralities. The collision centrality and collision energy dependence of the average transverse momenta agree with the radial flow scenario observed with stable hadrons, showing that the effect is stronger for more central collisions and higher collision energies. The K∗0/K ratio is found to be suppressed in Pb-Pb collisions relative to pp collisions: this indicates a loss of the measured K∗(892)0 signal due to rescattering of its decay products in the hadronic phase. In contrast, for the longer-lived ϕ(1020) mesons, no such suppression is observed. The nuclear modification factors (RAA) of K∗(892)0 and ϕ(1020) mesons are calculated using pp reference spectra at the same collision energy. In central Pb-Pb collisions for pT>8 GeV/c, the RAA values of K∗(892)0 and ϕ(1020) are below unity and observed to be similar to those of pions, kaons, and (anti)protons. The RAA values at high pT (>~8 GeV/c) for K∗(892)0 and ϕ(1020) mesons are in agreement within uncertainties for sNN−−−√=5.02 and 2.76 TeV.