arXiv subjects

P. Carbone

Publications and source records attributed to P. Carbone.

5 recordsLinked to original sources

arXiv2019

Semantic interoperability and characterization of data provenance in computational molecular engineering

By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engineering, such as workflow management systems, can become interoperable at the semantic level. To achieve semantic interoperability, the present work introduces two ontologies that provide a formal specification of the entities occurring in a simulation workflow and the relations between them: The software ontology VISO is developed to represent software packages and their features, and OSMO, an ontology for simulation, modelling, and optimization, is introduced on the basis of MODA, a previously developed semi-intuitive graph notation for workflows in materials modelling. As a proof of concept, OSMO is employed to describe a use case of the TaLPas workflow management system, a scheduler and workflow optimizer for particle-based simulations.

cs.DC↗

arXiv2017

Best Linear Approximation of Wiener Systems Using Multilevel Signals: Theory and Experiments

The problem of measuring the best linear approximation of a nonlinear system by means of multilevel excitation sequences is analyzed. A comparison between different types of sequences applied at the input of Wiener systems is provided by numerical simulations and by experiments on a practical circuit including an analog filter and a clipping nonlinearity. The performance of the sequences is compared with a white Gaussian noise signal for reference purposes. The theoretical characterization of the best linear approximation when using randomized constrained sequences is derived analytically for the cubic nonlinearity case. Numerical and experimental results show that the randomized constrained approach for designing ternary sequences has a low sensitivity to both even and odd order nonlinearities, resulting in a response close to the actual response of the underlying linear system.

eess.SP↗

arXiv2017

Tuneable Sieving of Ions Using Graphene Oxide Membranes

Graphene oxide membranes show exceptional molecular permeation properties, with a promise for many applications. However, their use in ion sieving and desalination technologies is limited by a permeation cutoff of ~9 Angstrom, which is larger than hydrated ion diameters for common salts. The cutoff is determined by the interlayer spacing d ~13.5 Angstrom, typical for graphene oxide laminates that swell in water. Achieving smaller d for the laminates immersed in water has proved to be a challenge.Here we describe how to control d by physical confinement and achieve accurate and tuneable ion sieving. Membranes with d from ~ 9.8 Angstrom to 6.4 Angstrom are demonstrated, providing the sieve size smaller than typical ions' hydrated diameters.In this regime, ion permeation is found to be thermally activated with energy barriers of ~10-100 kJ/mol depending on d. Importantly, permeation rates decrease exponentially with decreasing the sieve size but water transport is weakly affected (by a factor of <2). The latter is attributed to a low barrier for water molecules entry and large slip lengths inside graphene capillaries. Building on these findings, we demonstrate a simple scalable method to obtain graphene-based membranes with limited swelling, which exhibit 97% rejection for NaCl.

cond-mat.mtrl-sci↗

arXiv2016

Van der Waals pressure and its effect on trapped interlayer molecules

Van der Waals assembly of two-dimensional (2D) crystals continue attract intense interest due to the prospect of designing novel materials with on-demand properties. One of the unique features of this technology is the possibility of trapping molecules or compounds between 2D crystals. The trapped molecules are predicted to experience pressures as high as 1 GPa. Here we report measurements of this interfacial pressure by capturing pressure-sensitive molecules and studying their structural and conformational changes. Pressures of 1.2 +/- 0.3 GPa are found using Raman spectrometry for molecular layers of one nanometer in thickness. We further show that this pressure can induce chemical reactions and several trapped salts or compounds are found to react with water at room temperature, leading to 2D crystals of the corresponding oxides. This pressure and its effect should be taken into account in studies of van der Waals heterostructures and can also be exploited to modify materials confined at the atomic interfaces.

cond-mat.mtrl-sci↗

arXiv2014

Precise and ultrafast molecular sieving through graphene oxide membranes

There has been intense interest in filtration and separation properties of graphene-based materials that can have well-defined nanometer pores and exhibit low frictional water flow inside them. Here we investigate molecular permeation through graphene oxide laminates. They are vacuum-tight in the dry state but, if immersed in water, act as molecular sieves blocking all solutes with hydrated radii larger than 4.5A. Smaller ions permeate through the membranes with little impedance, many orders of magnitude faster than the diffusion mechanism can account for. We explain this behavior by a network of nanocapillaries that open up in the hydrated state and accept only species that fit in. The ultrafast separation of small salts is attributed to an 'ion sponge' effect that results in highly concentrated salt solutions inside graphene capillaries.

cond-mat.mtrl-sci↗