Full Text Journal Articles by
Author Marco Lauricella

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Ab initio accelerated molecular dynamics study of the hydride ligands in the ruthenium complex: Ru(H2)2H2(P(C5H9)3)2.

Marco Lauricella, Letizia Chiodo, Giovanni Ciccotti, Alberto Albinati,

The dihydrogen complex Ru(H2)2H2(P(C5H9)3)2 has been investigated, via ab initio accelerated molecular dynamics, to elucidate the H ligands dynamics and possible reaction paths for H2/H exchange. We have characterized the free energy landscape associated with the H atoms positional exchange around the Ru centre. From the free energy landscape, we ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2019, 21(45):25247-25257]

Cited: 0 times

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Acoustic-propagation properties of methane clathrate hydrates from non-equilibrium molecular dynamics.

Dolores Melgar, Mohammad Reza Ghaani, Marco Lauricella, Gareth S O'Brien, Niall J English,

Given methane hydrates' importance in marine sediments, as well as the widespread use of seabed acoustic-signaling methods in oil and gas exploration, the elastic characterization of these materials is particularly relevant. A greater understanding of the properties governing phonon, sound, and acoustic propagation would help to better classify methane-hydrate deposits, ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2019, 151(14):144505]

Cited: 0 times

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Amplitude effects on seismic velocities: How low can we go?

Dolores Melgar, Marco Lauricella, Gareth S O'Brien, Niall J English,

α-quartz is one of the most important SiO2 polymorphs because it is the basis of very common minerals, especially for seabed materials with geoscientific importance. The elastic characterization of these materials is particularly relevant when the properties governing phonon and sound propagation are involved. These studies are especially interesting for ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2019, 150(8):084101]

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Entropic lattice Boltzmann model for charged leaky dielectric multiphase fluids in electrified jets.

Marco Lauricella, Simone Melchionna, Andrea Montessori, Dario Pisignano, Giuseppe Pontrelli, Sauro Succi,

We present a lattice Boltzmann model for charged leaky dielectric multiphase fluids in the context of electrified jet simulations, which are of interest for a number of production technologies including electrospinning. The role of nonlinear rheology on the dynamics of electrified jets is considered by exploiting the Carreau model for ... Read more >>

Phys Rev E (Physical review. E)
[2018, 97(3-1):033308]

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Mechanistic modelling of drug release from multi-layer capsules.

Badr Kaoui, Marco Lauricella, Giuseppe Pontrelli,

We propose a novel in silico model for computing drug release from multi-layer capsules. The diffusion problem in such heterogeneous layer-by-layer composite medium is described by a system of coupled partial differential equations, which we solve analytically using separation of variables. In addition to the conventional partitioning and mass transfer ... Read more >>

Comput Biol Med (Computers in biology and medicine)
[2018, 93:149-157]

Cited: 1 time

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Iontophoretic transdermal drug delivery: a multi-layered approach.

Giuseppe Pontrelli, Marco Lauricella, José A Ferreira, Gonçalo Pena,

We present a multi-layer mathematical model to describe the transdermal drug release from an iontophoretic system. The Nernst-Planck equation describes the basic convection-diffusion process, with the electric potential obtained by solving the Laplace's equation. These equations are complemented with suitable interface and boundary conditions in a multi-domain. The stability of ... Read more >>

Math Med Biol (Mathematical medicine and biology : a journal of the IMA)
[2017, 34(4):559-576]

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Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation.

Marco Lauricella, Simone Meloni, Shuai Liang, Niall J English, Peter G Kusalik, Giovanni Ciccotti,

For clathrate-hydrate polymorphic structure-type (sI versus sII), geometric recognition criteria have been developed and validated. These are applied to the study of the rich interplay and development of both sI and sII motifs in a variety of hydrate-nucleation events for methane and H2S hydrate studied by direct and enhanced-sampling molecular ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2015, 142(24):244503]

Cited: 4 times

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Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: insights into heterogeneous nucleation.

Niall J English, Marco Lauricella, Simone Meloni,

The formation of methane-hydrate precursors at large planar water-methane interfaces has been studied using massively parallel molecular dynamics in systems of varying size from around 10 000 to almost 7 × 10(6) molecules. This process took two distinct steps. First, the concentration of solvated methane clusters increases just inside the aqueous ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2014, 140(20):204714]

Cited: 13 times

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