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Understanding the properties of Au$_{10}$ clusters entails identifying the lowest energy structure at cold and warm temperatures. While functional materials operate at finite temperatures, energy computations using density functional theory are typically performed at zero temperature, resulting in unexplored properties. Our study undertook an exploration of the potential and free energy surface of the neutral Au$_{10}$ nanocluster at finite temperatures by employing a genetic algorithm combined with density functional theory and nanothermodynamics. We computed the thermal population and infrared Boltzmann spectrum at a finite temperature, aligning the results with validated experimental data. The Zero-Order Regular Approximation (ZORA) gave consideration to relativistic effects, and dispersion was incorporated using Grimme's dispersion D3BJ with Becke-Johnson damping. Moreover, nanothermodynamics was utilized to account for temperature contributions. The computed thermal population strongly supports the dominance of the 2D elongated hexagon configuration within a temperature range of 50 to 800 K. Importantly, at a temperature of 100 K, the calculated IR Boltzmann spectrum aligns with the experimental IR spectrum. Lastly, the chemical bonding analysis on the lowest energy structure indicates a closed-shell Au-Au interaction with a weak or partially covalent character., Comment: 5 figures

To establish a self-sustained human presence in space and to explore deeper into the solar system, extensive research has been conducted on In-Situ Resource Utilization (ISRU) systems. Past studies have proposed and researched many technologies to produce oxygen from regolith, such as carbothermal reduction and water extraction from icy regolith, to utilize it for astronauts' life support and as the propellant of space systems. However, determining the most promising technology remains challenging due to uncertainties in the lunar environment and processing methods. To better understand the lunar environment and ISRU operations, it is crucial to gather more information. Motivated by this need for information gathering, this paper proposes a new ISRU plant architecture integrating carbothermal reduction of dry regolith and water extraction from icy regolith. Two different hybrid plant architectures integrating both technologies (1) in parallel and (2) in series are examined. The former involves mining and processing in both a Permanently Shadowed Region (PSR) and a peak of eternal light in parallel, while the latter solely mines in a PSR. In this series hybrid architecture, the dry regolith tailings from water extraction are further processed by carbothermal reduction. This paper conducts a comparative analysis of the landed mass and required power of each plant architecture utilizing subsystem-level models. Furthermore, based on uncertain parameters such as resource content in regolith, the potential performance range of each plant was discovered through Monte Carlo simulations. The result indicates the benefit of the series hybrid architecture in terms of regolith excavation rate, while its mass cost seems the highest among the studied architectures., Comment: 26 pages, 21 figures, 7 tables, under review by Acta Astronautica

In this work we present two new numerical schemes to approximate the Navier-Stokes-Cahn-Hilliard system with degenerate mobility using finite differences in time and finite elements in space. The proposed schemes are conservative, energy-stable and preserve the maximum principle approximately (the amount of the phase variable being outside of the interval [0,1] goes to zero in terms of a truncation parameter). Additionally, we present several numerical results to illustrate the accuracy and the well behavior of the proposed schemes, as well as a comparison with the behavior of the Navier-Stokes-Cahn-Hilliard model with constant mobility.

Conversions between neutrons $n$ and Dark Matter candidate sterile neutrons $n'$ have been proposed as a mechanism for Baryon Number $\mathcal{B}$ violation. In the case that there is a small mass difference $\Delta{m}$ between the $n$ and the $n'$ states, oscillations can be induced by compensating for $\Delta{m}$ with a magnetic field. A search for such neutron oscillations was performed at the Spallation Neutron Source by looking for anomalous neutron transmission through a strongly absorbing cadmium wafer inside of a $6.6$~T magnet. The approach described here saw no regenerated neutrons above background, which provides an improved limit for neutron - sterile neutrons transformations for a range of $\Delta{m}$ between $0.1$~neV and $1000$~neV., Comment: 18 pages, 15 figures

In the present review we focus on the chemotaxis-consumption model $\partial_t u - \Delta u = - \nabla \cdot (u \nabla v)$ and $\partial_t v - \Delta v = - u^s v$ in $(0,T) \times \Omega$, for any fixed $s \geq 1$, endowed with isolated boundary conditions and nonnegative initial conditions, where $(u,v)$ model cell density and chemical signal concentration. Our objective is to present an overview of the related literature and latest results on the aforementioned model concerning the following three distinct research lines we have obtained in [12,24-26]: the mathematical analysis, the numerical analysis and the related optimal control theory with a bilinear control acting on the chemical equation.

The main purpose of this work is the modelling of large single populations of cells under different interactions among themselves, in balance with natural random diffusion. We focus on cell-cell adhesion mechanisms for one single population confined in isolated domains. Our most relevant contribution is the proposal of a mathematical model, that includes a nonlocal saturation coefficient multiplying an appropriate nonlocal drift term, that can even induce repulsion effects from saturated areas.

In this paper, we present a new computational framework using coupled and decoupled approximations for a Cahn-Hilliard-Navier-Stokes model with variable densities and degenerate mobility. In this sense, the coupled approximation is shown to conserve the mass of the fluid, preserve the point-wise bounds of the density and decrease an energy functional. In contrast, the decoupled scheme is presented as a more computationally efficient alternative but the discrete energy-decreasing property can not be assured. Both schemes are based on a finite element approximation for the Navier-Stokes fluid flow with discontinuous pressure and an upwind discontinuous Galerkin scheme for the Cahn-Hilliard part. Finally, several numerical experiments contrasting both approaches are conducted. In particular, results for a convergence test, a simple qualitative comparison and some well-known benchmark problems are shown., Comment: 32 pages, 11 figures, 2 tables

In this work, we present a modification of the phase-field tumor growth model given in [26] that leads to bounded, more physically meaningful, volume fraction variables. In addition, we develop an upwind discontinuous Galerkin (DG) scheme preserving the mass conservation, pointwise bounds and energy stability of the continuous model. Finally, some computational tests in accordance with the theoretical results are introduced. In the first test, we compare our DG scheme with the finite element (FE) scheme related to the same time approximation. The DG scheme shows a well-behavior even for strong cross-diffusion effects in contrast with FE where numerical spurious oscillations appear. Moreover, the second test exhibits the behavior of the tumor-growth model under different choices of parameters and also of mobility and proliferation functions., Comment: 32 pages, 15 figures

We consider a bilinear optimal control problem associated to the following chemotaxis-consumption model in a bounded domain $\Omega \subset \mathbb{R}^3$ during a time interval $(0,T)$: $$\partial_t u - \Delta u = - \nabla \cdot (u \nabla v), \quad \partial_t v - \Delta v = - u^s v + f v 1_{\Omega_c},$$ with $s \geq 1$, endowed with isolated boundary conditions and initial conditions for $(u,v)$, $u$ being the cell density, $v$ the chemical concentration and $f$ the bilinear control acting in a subdomain $\Omega_c \subset \Omega$. The existence of weak solutions $(u,v)$ to this model given $f \in L^q((0,T) \times \Omega)$, for some $q > 5/2$, has been proved in [F. Guill\'en-Gonz\'alez and A. L. Corr\^ea Vianna Filho, Optimal Control Related to Weak Solutions of a Chemotaxis-Consumption Model, arXiv:2211.14612, 2022]. In this paper, we study a related optimal control problem in the strong solution setting. First, imposing the regularity criterion $u ^s \in L^q((0,T) \times \Omega)$ ($q > 5/2$) for a given weak solution, we prove existence and uniqueness of global-in-time strong solutions. Then, the existence of a global optimal solution can be deduced. Finally, using a Lagrange multipliers theorem, we establish first order optimality conditions for any local optimal solution, proving existence, uniqueness and regularity of the associated Lagrange multipliers.

The interaction of supercritical turbulent flows with granular sediment beds is challenging to study both experimentally and numerically; this challenging task has hampered the advances in understanding antidunes, the most characteristic bedform of supercritical flows. This article presents the first numerical attempt to simulate upstream-migrating antidunes with geometrically resolved particles and a liquid-gas interface. Our simulations provide data at a resolution higher than laboratory experiments, and they can therefore provide new insights into the mechanisms of antidune migration and contribute to a deeper understanding of the underlying physics. To manage the simulations' computational costs and physical complexity, we employ the cumulant lattice Boltzmann method in conjunction with a discrete element method for particle interactions, as well as a volume of fluid scheme to track the deformable free surface of the fluid. By reproducing two flow configurations of previous experiments (Pascal et al., Earth Surf. Proc. Land., vol. 46(9), 2021, 1750-1765), we demonstrate that our approach is robust and accurately predicts the antidunes' amplitude, wavelength, and celerity. Furthermore, the simulated wall-shear stress, a key parameter governing sediment transport, is in excellent agreement with the experimental measurements. The highly resolved data of fluid and particle motion from our simulation approach open new perspectives for detailed studies of morphodynamics in shallow supercritical flows.

Two new numerical schemes to approximate the Cahn-Hilliard equation with degenerate mobility (between stable values 0 and 1) are presented, by using two different non-centered approximation of the mobility. We prove that both schemes are energy stable and preserve the maximum principle approximately, i.e. the amount of the solution being outside of the interval [0,1] goes to zero in terms of a truncation parameter. Additionally, we present several numerical results in order to show the accuracy and the well behavior of the proposed schemes, comparing both schemes and the corresponding centered scheme.

The Nab experiment at Oak Ridge National Laboratory, USA, aims to measure the beta-antineutrino angular correlation following neutron $\beta$ decay to an anticipated precision of approximately 0.1\%. The proton momentum is reconstructed through proton time-of-flight measurements, and potential systematic biases in the timing reconstruction due to detector effects must be controlled at the nanosecond level. We present a thorough and detailed semiconductor and quasiparticle transport simulation effort to provide precise pulse shapes, and report on relevant systematic effects and potential measurement schemes.

In the present work we investigate an optimal control problem related to the following chemotaxis-consumption model in a bounded domain $\Omega\subset \mathbb{R}^3$: $$\partial_t u - \Delta u = - \nabla \cdot (u \nabla v), \quad \partial_t v - \Delta v = - u^s v + f \,v\, 1_{\Omega_c},$$ with $s \geq 1$, endowed with isolated boundary conditions and initial conditions for $(u,v)$, being $u$ the cell density, $v$ the chemical concentration and $f$ the control acting in the $v$-equation through the bilinear term $f \,v\, 1_{\Omega_c}$, in a subdomain $\Omega_c \subset \Omega$. We address the existence of optimal control restricted to a weak solution setting, where, in particular, uniqueness of state $(u,v)$ given a control $f$ is not clear. Then by considering weak solutions satisfying an adequate energy inequality, we prove the existence of optimal control subject to uniformly bounded controls. Finally, we discuss the relation between the considered control problem and two other related ones, where the existence of optimal solution can not be proved.

Understanding defect-phonon interactions in solid-state devices is crucial for improving our current knowledge of quantum platforms. In this work, we develop first-principles calculations for a defect composed of two spin-$1/2$ particles that interact with phonon modes in a one-dimensional lattice. We follow a bottom-up approach that begins with a dipolar magnetic interaction to ultimately derive the spectral density function and time-local master equation that describes the open dynamics of the defect. We provide theoretical and numerical analysis for the non-Markovian features of the defect-phonon dynamics induced by a pure dephasing channel acting on the Bell basis. Finally, we analyze two measures of non-Markovianity based on the canonical rates and Coherence, shedding more light on the role of the spectral density function and temperature; and envisioning experimental realizations., Comment: 25 pages, 6 figures

This article is devoted to the mathematical modeling of migration of neuroblasts, precursor cells of neurons, along the pathway they usually follow before maturing. This pathway is determined mainly by chemotaxis and the heterogeneous mobility of neuroblasts in different regions of the brain. In numerical simulations, the application of novel discontinuous Galerkin methods allows to maintain the properties of the continuous model such as the maximum principle. We present some successful computer tests including parameter adjust to fit real data from rodent brains.

The well-suited discretization of the Keller-Segel equations for chemotaxis has become a very challenging problem due to the convective nature inherent to them. This paper aims to introduce a new upwind, mass-conservative, positive and energy-dissipative discontinuous Galerkin scheme for the Keller-Segel model. This approach is based on the gradient-flow structure of the equations. In addition, we show some numerical experiments in accordance with the aforementioned properties of the discretization. The numerical results obtained emphasize the really good behaviour of the approximation in the case of chemotactic collapse, where very steep gradients appear., Comment: 27 pages, 21 figures, 4 tables

In the present work we propose and study a time discrete scheme for the following chemotaxis-consumption model (for any $s\ge 1$), $$ \partial_t u - \Delta u = - \nabla \cdot (u \nabla v), \quad \partial_t v - \Delta v = - u^s v \quad \hbox{in $(0,T)\times \Omega$,}$$ endowed with isolated boundary conditions and initial conditions, where $(u,v)$ model cell density and chemical signal concentration. The proposed scheme is defined via a reformulation of the model, using the auxiliary variable $z = \sqrt{v + \alpha^2}$ combined with a Backward Euler scheme for the $(u,z)$-problem and a upper truncation of $u$ in the nonlinear chemotaxis and consumption terms. Then, two different ways of retrieving an approximation for the function $v$ are provided. We prove the existence of solution to the time discrete scheme and establish uniform in time \emph{a priori} estimates, yielding the convergence of the scheme towards a weak solution $(u,v)$ of the chemotaxis-consumption model.

Quantum control is a ubiquitous research field that has enabled physicists to delve into the dynamics and features of quantum systems, delivering powerful applications for various atomic, optical, mechanical, and solid-state systems. In recent years, traditional control techniques based on optimization processes have been translated into efficient artificial intelligence algorithms. Here, we introduce a computational method for optimal quantum control problems via physics-informed neural networks (PINNs). We apply our methodology to open quantum systems by efficiently solving the state-to-state transfer problem with high probabilities, short-time evolution, and using low-energy consumption controls. Furthermore, we illustrate the flexibility of PINNs to solve the same problem under changes in physical parameters and initial conditions, showing advantages in comparison with standard control techniques., Comment: 17 pages, 13 figures, 2 tables

Objective: To conduct a proof-of-concept study of the detection of two synthetic models of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) using polarimetric imaging. Methods: Two SARS-CoV-2 models were prepared as engineered lentiviruses pseudotyped with the G protein of the vesicular stomatitis virus, and with the characteristic Spike protein of SARS-CoV-2. Samples were preparations in two biofluids (saline solution and artificial saliva), in four concentrations, and deposited as 5-{\mu}L droplets on a supporting plate. The angles of maximal degree of linear polarization (DLP) of light diffusely scattered from dry residues were determined using Mueller polarimetry of 87 samples at 405 nm and 514 nm. A polarimetric camera was used for simultaneous imaging of several samples under 380-420 nm illumination at angles similar to those of maximal DLP. A per-pixel image analysis included quantification and combination of polarization feature descriptors in other 475 samples. Results: The angles (from sample surface) of maximal DLP were 3 degrees for 405 nm and 6 degrees for 514 nm. Similar viral particles that differ only in the characteristic spike protein of the SARS-CoV-2, their corresponding negative controls, fluids, and the sample holder were discerned from polarimetric image analysis at 10-degree and 15-degree configurations. Conclusion: Polarimetric imaging in the visible spectrum has the potential for non-contact, reagent-free detection of viruses in multiple dry fluid residues simultaneously. Further analysis including real SARS-CoV-2 in human samples -- particularly, fresh saliva -- are required. Significance: Polarimetric imaging under visible light could contribute to fast, cost-effective screening of SARS-CoV-2 and other pathogens.

In this work we investigate the following chemo-attraction with consumption model in bounded domains of \, $\mathbb{R}^N$ ($N=1,2,3$): $$ \partial_t u - \Delta u = - \nabla \cdot (u \nabla v), \quad \partial_t v - \Delta v = - u^s v $$ where $s\ge 1$, endowed with isolated boundary conditions and initial conditions for $(u,v)$. The main novelty in the model is the nonlinear potential consumption term $u^sv$. Through the convergence of solutions of an adequate truncated model, two main results are established; existence of uniform in time weak solutions in $3D$ domains, and uniqueness and regularity in $2D$ (or $1D$) domains. Both results are proved imposing minimal regularity assumptions on the boundary of the domain.

Nonequilibrium dynamics is a paramount scenario for studying quantum systems. The emergence of new features with no equilibrium counterpart, such as dynamical quantum phase transition (DQPT), has attracted wide attention. In this work, we depart from the well known Ising model and showcase an experimentally accessible configuration of a negatively charged Nitrogen-Vacancy center that interacts with nearby Carbon-13 nuclear spins. We provide new insights into this system in the context of DQPT. We show that nuclear spins undergo DQPT by appropriately choosing the relation between the transverse and longitudinal components of an external magnetic field. Furthermore, we can steer the DQPT via a time-dependent longitudinal magnetic field and apply this control to enhance the estimation of the coupling strength between the nuclear spins. Moreover, we propose a novel quenched dynamics that originates from the rotation of the central electron spin, which controls the DQPT relying on the anisotropy of the hyperfine coupling.

The design of numerical approximations of the Cahn-Hilliard model preserving the maximum principle is a challenging problem, even more if considering additional transport terms. In this work we present a new upwind Discontinuous Galerkin scheme for the convective Cahn-Hilliard model with degenerate mobility which preserves the maximum principle and prevents non-physical spurious oscillations. Furthermore, we show some numerical experiments in agreement with the previous theoretical results. Finally, numerical comparisons with other schemes found in the literature are also carried out., Comment: 32 pages, 10 figures, 2 tables - Reviewed version

Photoinduced hyperthermia is a cancer therapy technique that induces death to cancerous cells via heat generated by plasmonic nanoparticles. While previous studies have shown that some nanoparticles can be effective at killing cancer cells under certain conditions, there is still a necessity (or the need) to improve its heating efficiency. In this work, we perform a detailed thermoplasmonic study comparing the most effective nanoparticle geometries up to now with a doughnut-shaped nanoparticle, demonstrating that the latter exhibits a superior tunable photothermal response in practical illumination conditions, i.e., unpolarized light. Furthermore, we show that nanoparticle heating in fluidic environments, i.e., nanoparticles undergoing Brownian rotations, strongly depends on the particle orientation with respect to the illumination source. We conclude that the heating performance of nanodoughnuts is outstanding, with a temperature increment 35% higher than the second best nanoheater (nanodisks). Furthermore, nanodoughnuts feature a weak dependence on orientation, being therefore, ideal candidates for photothermal therapy applications. Finally, we present a designing guide, covering a wide range of toroid designs, which can help on its experimental implementation.

Solid-state quantum registers are exceptional for storing quantum information at room temperature with long coherence time. Nevertheless, practical applications toward quantum supremacy require even longer coherence time to allow for more complex algorithms. In this work we propose a quantum register that lies in a decoherence-free subspace to be implemented with color centers in diamond. The quantum information is encoded in two logical states composed of two nearby nuclear spins, while an electron spin is used as ancilla for initialization and control. Moreover, by tuning an off-axis magnetic field we enable non-nuclear-spin-preserving transitions that we use for preparing the register through Stimulating Raman Adiabatic Passage. Furthermore, we use this sequence to manipulate the quantum register and an individual nuclear spin.

P-spline models have achieved great popularity both in statistical and in applied research. A possible drawback of P-spline is that they assume a smooth transition of the covariate effect across its whole domain. In some practical applications, however, it is desirable and needed to adapt smoothness locally to the data, and adaptive P-splines have been suggested. Yet, the extra flexibility afforded by adaptive P-spline models is obtained at the cost of a high computational burden, especially in a multidimensional setting. Furthermore, to the best of our knowledge, the literature lacks proposals for adaptive P-splines in more than two dimensions. Motivated by the need for analysing data derived from experiments conducted to study neurons' activity in the visual cortex, this work presents a novel locally adaptive anisotropic P-spline model in two (e.g., space) and three (space and time) dimensions. Estimation is based on the recently proposed SOP (Separation of Overlapping Precision matrices) method, which provides the speed we look for. The practical performance of the proposal is evaluated through simulations, and comparisons with alternative methods are reported. In addition to the spatio-temporal analysis of the data that motivated this work, we also discuss an application in two dimensions on the absenteeism of workers.

In this paper, we study the following parabolic chemo-repulsion with nonlinear production model: $$ \left\{ \begin{array}{rcl} \partial_tu-\Delta u&=&\nabla\cdot(u\nabla v),\\ \partial_tv-\Delta v+v&=&u^p+fv\, 1_{\Omega_c}. \end{array} \right. $$ This problem is related to a bilinear control problem, where the state $(u,v)$ is the cell density and the chemical concentration respectively, and the control $f$ acts in a bilinear form in the chemical equation. For $2D$ domains, we first consider the case of quadratic signal production ($p=2$), proving the existence and uniqueness of global strong state solution for each control, and the existence of global optimum solution. Afterwards, we deduce the optimality system for any local optimum via a Lagrange multiplier Theorem, proving regularity of the Lagrange multipliers. Finally, we consider the case of signal production $u^p$ with $1

In this article, we study the classical chaotic scattering of a He atom off a harmonically vibrating Cu surface. The three degrees of freedom (3- dof) model is studied by first considering the non-vibrating 2-dof model for different values of the energy. We calculate the set of singularities of the scattering functions and study its connection with the tangle between the stable and unstable manifolds of the fixed point at an infinite distance to the Cu surface in the Poincar\'e map for different values of the initial energy. With these manifolds, it is possible to construct the stable and unstable manifolds for the 3-dof coupled model considering the extra closed degree of freedom and the deformation of a stack of maps of the 2-dof system calculated at different values of the energy. Also, for the 3-dof system, the resulting invariant manifolds have the correct dimension to divide the constant total energy manifold. By this construction, it is possible to understand the chaotic scattering phenomena for the 3-dof system from a geometric point of view. We explain the connection between the set of singularities of the scattering function, the Jacobian determinant of the scattering function, the relevant invariant manifolds in the scattering problem, and the cross-section, as well as their behavior when the coupling due to the surface vibration is switched on. In particular, we present in detail the connection between the changes in the structure of the caustics in the cross-section and the changes in the zero level set of the Jacobian determinant of the scattering function.