*Int J Mol Sci ; 23(6)2022 Mar 20.*

##### RESUMO

The extraction of electron-liquid phase cross-sections (surface and bulk) is proposed through the measurement of (differential) energy loss spectra for electrons scattered from a liquid micro-jet. The signature physical elements of the scattering processes on the energy loss spectra are highlighted using a Monte Carlo simulation technique, originally developed for simulating electron transport in liquids. Machine learning techniques are applied to the simulated electron energy loss spectra, to invert the data and extract the cross-sections. The extraction of the elastic cross-section for neon was determined within 9% accuracy over the energy range 1-100 eV. The extension toward the simultaneous determination of elastic and ionisation cross-sections resulted in a decrease in accuracy, now to within 18% accuracy for elastic scattering and 1% for ionisation. Additional methods are explored to enhance the accuracy of the simultaneous extraction of liquid phase cross-sections.

##### Assuntos

Elétrons , Transporte de Elétrons , Estudos de Viabilidade , Método de Monte Carlo , Fenômenos Físicos , Espalhamento de Radiação*J Chem Phys ; 155(13): 134103, 2021 Oct 07.*

##### RESUMO

We have calculated the background energy (V0) for positrons in noble gases with an ab initio potential and the Wigner-Seitz (WS) ansatz. In contrast to the general pseudo-potential approach, we have used accurate ab initio potentials for the positron-atom interaction. The ansatz includes an assumed form of the potential, resulting from an average over fluid atoms, and we propose four different options for this. By comparing the different options to literature data for an effective electron number (Zeff), we find that agreement can be obtained for light elements but fails for heavy elements. We suspect that the strong polarizability of the heavy elements makes the simple potential averaging, as assumed in the WS model, insufficient to fit the measurements without also making use of pseudo-potentials. We also raise our suspicion that the comparison of annihilation rates between ground-state calculations and experimental values is not appropriate. Furthermore, the congruence of V0 to Zeff values predicted by a contact potential approximation appears to be invalidated by our results.

*J Math Biol ; 78(6): 1713-1725, 2019 05.*

##### RESUMO

We investigate the global dynamics of a general Kermack-McKendrick-type epidemic model formulated in terms of a system of renewal equations. Specifically, we consider a renewal model for which both the force of infection and the infected removal rates are arbitrary functions of the infection age, [Formula: see text], and use the direct Lyapunov method to establish the global asymptotic stability of the equilibrium solutions. In particular, we show that the basic reproduction number, [Formula: see text], represents a sharp threshold parameter such that for [Formula: see text], the infection-free equilibrium is globally asymptotically stable; whereas the endemic equilibrium becomes globally asymptotically stable when [Formula: see text], i.e. when it exists.

##### Assuntos

Número Básico de Reprodução , Doenças Transmissíveis/epidemiologia , Epidemias/prevenção & controle , Modelos Biológicos , Doenças Transmissíveis/transmissão , Simulação por Computador , Epidemias/estatística & dados numéricos , Humanos , Fatores de Tempo*Sci Rep ; 8(1): 2226, 2018 02 02.*

##### RESUMO

We derive third-order transport coefficients of skewness for a phase-space kinetic model that considers the processes of scattering collisions, trapping, detrapping and recombination losses. The resulting expression for the skewness tensor provides an extension to Fick's law which is in turn applied to yield a corresponding generalised advection-diffusion-skewness equation. A physical interpretation of trap-induced skewness is presented and used to describe an observed negative skewness due to traps. A relationship between skewness, diffusion, mobility and temperature is formed by analogy with Einstein's relation. Fractional transport is explored and its effects on the flux transport coefficients are also outlined.

*Math Biosci ; 296: 82-92, 2018 02.*

##### RESUMO

We introduce and analyze coupled, multi-strain epidemic models designed to simulate the emergence and dissemination of mutant (e.g. drug-resistant) pathogen strains. In particular, we investigate the mathematical and biological properties of a general class of multi-strain epidemic models in which the infectious compartments of each strain are coupled together in a general manner. We derive explicit expressions for the basic reproduction number of each strain and highlight their importance in regulating the system dynamics (e.g. the potential for an epidemic outbreak) and the existence of nonnegative endemic solutions. Importantly, we find that the basic reproduction number of each strain is independent of the mutation rates between the strains - even under quite general assumptions for the form of the infectious compartment coupling. Moreover, we verify that the coupling term promotes strain coexistence (as an extension of the competitive exclusion principle) and demonstrate that the strain with the greatest reproductive capacity is not necessarily the most prevalent. Finally, we briefly discuss the implications of our results for public health policy and planning.

##### Assuntos

Bactérias/genética , Bactérias/patogenicidade , Número Básico de Reprodução , Doenças Transmissíveis/microbiologia , Resistência Microbiana a Medicamentos , Epidemias , Modelos Teóricos , Humanos*Phys Rev E ; 95(4-1): 042119, 2017 Apr.*

##### RESUMO

A generalized phase-space kinetic Boltzmann equation for highly nonequilibrium charged particle transport via localized and delocalized states is used to develop continuity, momentum, and energy balance equations, accounting explicitly for scattering, trapping and detrapping, and recombination loss processes. Analytic expressions detail the effect of these microscopic processes on mobility and diffusivity. Generalized Einstein relations (GER) are developed that enable the anisotropic nature of diffusion to be determined in terms of the measured field dependence of the mobility. Interesting phenomena such as negative differential conductivity and recombination heating and cooling are shown to arise from recombination loss processes and the localized and delocalized nature of transport. Fractional transport emerges naturally within this framework through the appropriate choice of divergent mean waiting time distributions for localized states, and fractional generalizations of the GER and mobility are presented. Signature impacts on time-of-flight current transients of recombination loss processes via both localized and delocalized states are presented.

*Phys Rev E ; 93(3): 032119, 2016 Mar.*

##### RESUMO

We present a general phase-space kinetic model for charged-particle transport through combined localized and delocalized states, capable of describing scattering collisions, trapping, detrapping, and losses. The model is described by a generalized Boltzmann equation, for which an analytical solution is found in Fourier-Laplace space. The velocity of the center of mass and the diffusivity about it are determined analytically, together with the flux transport coefficients. Transient negative values of the free particle center-of-mass transport coefficients can be observed due to the trapping to, and detrapping from, localized states. A Chapman-Enskog-type perturbative solution technique is applied, confirming the analytical results and highlighting the emergence of a density gradient representation in the weak-gradient hydrodynamic regime. A generalized diffusion equation with a unique global time operator is shown to arise, reducing to the standard diffusion equation and a Caputo fractional diffusion equation in the normal and dispersive limits. A subordination transformation is used to solve the generalized diffusion equation by mapping from the solution of a corresponding standard diffusion equation.

*Phys Rev Lett ; 109(20): 205303, 2012 Nov 16.*

##### RESUMO

We consider the time-reversal-invariant Hofstadter-Hubbard model which can be realized in cold-atom experiments. In these experiments, an additional staggered potential and an artificial Rashba-type spin-orbit coupling are available. Without interactions, the system exhibits various phases such as topological and normal insulator, metal as well as semi-metal phases with two or even more Dirac cones. Using a combination of real-space dynamical mean-field theory and analytical techniques, we discuss the effect of on-site interactions and determine the corresponding phase diagram. In particular, we investigate the semi-metal to antiferromagnetic insulator transition and the stability of different topological insulator phases in the presence of strong interactions. We compute spectral functions which allow us to study the edge states of the strongly correlated topological phases.

*Phys Rev Lett ; 109(6): 065301, 2012 Aug 10.*

##### RESUMO

We study magnetic phases of two-component mixtures of ultracold fermions with repulsive interactions in optical lattices in the presence of hopping imbalance. Our analysis is based on dynamical mean-field theory (DMFT) and its real-space generalization at finite temperature. We study the temperature dependence of the transition into the ordered state as a function of the interaction strength and the imbalance parameter in two and three spatial dimensions. We show that below the critical temperature for Néel order mass-imbalanced mixtures also exhibit a charge-density wave, which provides a directly observable signature of the ordered state. For the trapped system, we compare our results obtained by real-space DMFT to a local-density approximation. We calculate the entropy for a wide range of parameters and identify regions, in which mass-imbalanced mixtures could have clear advantages over balanced ones for the purpose of obtaining and detecting quantum magnetism.

*Phys Chem Chem Phys ; 13(42): 18724-33, 2011 Nov 14.*

##### RESUMO

The bound states of the fermionic (3)He(2 (3)S(1)) + (3)He(2 (3)P(j)) system, where j = 0, 1, 2, are investigated using the recently available ab initio short-range (1,3,5)Σ(+)(g,u) and (1,3,5)Π(g,u) potentials computed by Deguilhem et al. (J. Phys. B: At., Mol. Opt. Phys., 2009, 42, 015102). Single-channel and multichannel calculations have been undertaken in order to investigate the effects of Coriolis and non-adiabatic couplings. The possible experimental observability of the theoretical levels is assessed using criteria based upon the short-range character of each level and their coupling to metastable ground states. Purely long-range levels have been identified and 30 short-range levels near five asymptotes are suggested for experimental investigation.