arXiv subjects

Giovanni Garberoglio

Publications and source records attributed to Giovanni Garberoglio.

27 records · Page 2Linked to original sources

arXiv2020

Path-integral calculation of the third virial coefficient of quantum gases at low temperatures

We derive path-integral expressions for the second and third virial coefficients of monatomic quantum gases. Unlike previous work that considered only Boltzmann statistics, we include exchange effects (Bose-Einstein or Fermi-Dirac statistics). We use state-of-the-art pair and three-body potentials to calculate the third virial coefficient of 3He and 4He in the temperature range 2.6-24.5561 K. We obtain uncertainties smaller than those of the limited experimental data. Inclusion of exchange effects is necessary to obtain accurate results below about 7 K.

cond-mat.stat-mech↗

arXiv2018

Mechanical and thermal properties of Graphene Random nanofoams via Molecular Dynamics simulations

Graphene foams have recently attracted a great deal of interest for their possible use in technological applications, such as electrochemical storage devices, wearable electronics, and chemical sensing. In this work, we present computational investigations, performed by using molecular dynamics with reactive potentials, of the mechanical and thermal properties of graphene random nanofoams. In particular, we assess the mechanical and thermal performances of four families of random foams characterized by increasing mass density and decreasing average pore size. We find that the foams' mechanical performances under tension cannot be rationalized in terms of mass density, while they are principally related to their topology. Under compression, higher-density foams show the typical slope change in the stress-strain curve at 5-10% strain, moving from linear elasticity to bending stress plateau. At variance, lower density foams display a quasi-linear behaviour up to 35% strain. Furthermore, we assess the thermal conductivity of these random foams using the Green-Kubo approach. While foam thermal conductivity is affected by both connectivity and defects, nevertheless we obtain similar values for all the investigated families.

cond-mat.mtrl-sci↗

arXiv2017

Gas Adsorption and Dynamics in Pillared Graphene Frameworks

Pillared Graphene Frameworks are a novel class of microporous materials made by graphene sheets separated by organic spacers. One of their main features is that the pillar type and density can be chosen to tune the material properties. In this work, we present a computer simulation study of adsorption and dynamics of H$_{4}$, CH$_{2}$, CO$_{2}$, N$_{2}$ and O$_{2}$ and binary mixtures thereof, in Pillared Graphene Frameworks with nitrogen-containing organic spacers. In general, we find that pillar density plays the most important role in determining gas adsorption. In the low-pressure regime (< 10 bar) the amount of gas adsorbed is an increasing function of pillar density. At higher pressures the opposite trend is observed. Diffusion coefficients were computed for representative structures taking into account the framework flexibility that is essential in assessing the dynamical properties of the adsorbed gases. Good performance for the gas separation in CH$_{4}$/H$_{2}$, CO$_{2}$/H$_{2}$ and CO$_{2}$/N$_{2}$ mixtures was found with values comparable to those of metal-organic frameworks and zeolites.

cond-mat.mtrl-sci↗

arXiv2016

Monte Carlo simulations of measured electron energy-loss spectra of diamond and graphite: role of dielectric-response models

In this work we compare Monte Carlo (MC) simulations of electron transport properties with reflection electron energy loss measurements in diamond and graphite films. We assess the impact of different approximations of the dielectric response on the observables of interest for the characterization of carbon-based materials. We calculate the frequency-dependent dielectric response and energy loss function of these materials in two ways: a full ab initio approach, in which we carry out time-dependent density functional simulations in linear response for different momentum transfers, and a semi-classical model, based on the Drude--Lorentz extension to finite momenta of the optical dielectric function. Ab initio calculated dielectric functions lead to a better agreement with electron energy loss measured spectra with respect the widely used Drude-Lorentz model. This discrepancy is particularly evident for insulators and semiconductors beyond the optical limit ($\mathbf{q} \neq 0$), where single particle excitations become relevant. Furthermore, we show that the behaviour of the energy loss function at different accuracy levels has a dramatic effect on other physical observables, such as the inelastic mean free path and the stopping power in the low energy regime ($< 100$ eV) and thus on the accuracy of MC simulations.

cond-mat.mtrl-sci↗

arXiv2016

Designing graphene-based nanofoams with nonlinear auxetic and anisotropic mechanical properties under tension or compression

In this study, the analysis of the mechanical response of realistic fullerene-nanotube nanotruss networks with face-centered cubic geometry is performed by using molecular dynamics with reactive potentials. In particular, the mechanical properties of these novel architectures are investigated in both compressive and tensile regimes, by straining along different directions a number of truss geometries. Our atomistic simulations reveal a similar behavior under tensile stress for all the samples. Conversely, under compressive regimes the emergence of a response that depends on the orientation of load is observed together with a peculiar local instability. Due to this instability, some of these nanotruss networks present a negative Poisson ratio in compression, like re-entrant foams. Finally, the performance of these nanotruss networks is analyzed with regards to their use as impact energy absorbers, finding properties outperforming materials traditionally used in these applications.

cond-mat.mes-hall↗

arXiv2015

Towards room-temperature single-layer graphene synthesis by C60 Supersonic Molecular Beam Epitaxy

High-kinetic energy impacts between inorganic surfaces and molecular beams seeded by organics represent a fundamental case study in materials science, most notably when they activate chemical-physical processes leading to nanocrystals growth. Here we demonstrate single-layer graphene synthesis on copper by C60 supersonic molecular beam (SuMBE) epitaxy at 645 °C, with the possibility of further reduction. Using a variety of electron spectroscopy and microscopy techniques, and first-principles simulations, we describe the chemical-physical mechanisms activated by SuMBE resulting in graphene growth. In particular, we find a crucial role of high-kinetic energy deposition in enhancing the organic/inorganic interface interaction, to control the cage openings and to improve the growing film quality. These results, while discussed in the specific case of graphene on copper, are potentially extendable to different metallic or semiconductor substrates and where lower processing temperature is desirable.

cond-mat.mtrl-sci↗

arXiv2015

Silk reinforced with graphene or carbon nanotubes spun by spiders

Here, we report the production of silk incorporating graphene and carbon nanotubes directly by spider spinning, after spraying spiders with the corresponding aqueous dispersions. We observe a significant increment of the mechanical properties with respect to the pristine silk, in terms of fracture strength, Young's and toughness moduli. We measure a fracture strength up to 5.4 GPa, a Young's modulus up to 47.8 GPa and a toughness modulus up to 2.1 GPa, or 1567 J/g, which, to the best of our knowledge, is the highest reported to date, even when compared to the current toughest knotted fibres. This approach could be extended to other animals and plants and could lead to a new class of bionic materials for ultimate applications.

cond-mat.mtrl-sci↗

arXiv2015

Heavy quark bound states in a quark-gluon plasma: dissociation and recombination

We present a comprehensive approach to the dynamics of heavy quarks in a quark gluon plasma, including the possibility of bound state formation and dissociation. In this exploratory paper, we restrict ourselves to the case of an Abelian plasma, but the extension of the techniques used to the non Abelian case is straightforward. A chain of well defined approximations leads eventually to a generalized Langevin equation, where the force and the noise terms are determined from a correlation function of the equilibrium plasma, and depend explicitly on the configuration of the heavy quarks. We solve the Langevin equation for various initial conditions, various numbers of heavy quark-antiquark pairs, and various temperatures of the plasma. Results of simulations illustrate various expected phenomena: dissociation of bound states as a result of combined effects of screening of the potential and collisions with the plasma constituent, formation of bound pairs (recombination) that occurs when enough heavy quarks are present in the system.

nucl-th↗

arXiv2011

Finite-range effects in dilute Fermi gases at unitarity

We develop a theoretical method going beyond the contact-interaction approximation frequently used in mean-field theories of many-fermion systems, based on the low-energy T-matrix of the pair potential to rigorously define the effective radius of the interaction. One of the main consequences of our approach is the possibility to investigate finite-density effects, which are outside the range of validity of approximations based on delta-like potentials. We apply our method to the calculation of density dependent properties of an ultracold gas of 6Li atoms at unitarity, whose two-body interaction potential is calculated using ab initio quantum chemistry methods. We find that density effects will be significant in ultracold gases with densities one order of magnitude higher than those attained in current experiments.

cond-mat.quant-gas↗