Search results for " Computational"

An efficient dissipative particle dynamics-based algorithm for simulating electrolyte solutions

2015

We propose an efficient simulation algorithm based on the dissipative particle dynamics (DPD) method for studying electrohydrodynamic phenomena in electrolyte fluids. The fluid flow is mimicked with DPD particles while the evolution of the concentration of the ionic species is described using Brownian pseudo particles. The method is designed especially for systems with high salt concentrations, as explicit treatment of the salt ions becomes computationally expensive. For illustration, we apply the method to electro-osmotic flow over patterned, superhydrophobic surfaces. The results are in good agreement with recent theoretical predictions.

Hilbert modularity of some double octic Calabi--Yau threefolds

2018

We exhibit three double octic Calabi--Yau threefolds over the certain quadratic fields and prove their modularity. The non-rigid threefold has two conjugate Hilbert modular forms of weight [4,2] and [2,4] attached while the two rigid threefolds correspond to a Hilbert modular form of weight [4,4] and to the twist of the restriction of a classical modular form of weight 4.

Development and optimisation of computational tools for drug discovery

The aim of my PhD project was the development, optimisation, and implementation of new in silico virtual screening protocols. Specifically, this thesis manuscript is divided into three main parts, presenting some of the papers published during my doctoral work. The first one, here named CHEMOMETRIC PROTOCOLS IN DRUG DISCOVERY, is about the optimisation and application of an in house developed chemometric protocol. This part has been entirely developed at the University of Palermo - STEBICEF Department - under the guide of my supervisors. During the development of this part I have personally worked on the tuning and optimisation of the algorithm and on the docking campaigns to obtain molecul…

Liquid methane at extreme temperature and pressure: Implications for models of Uranus and Neptune

2012

We present large scale electronic structure based molecular dynamics simulations of liquid methane at planetary conditions. In particular, we address the controversy of whether or not the interior of Uranus and Neptune consists of diamond. In our simulations we find no evidence for the formation of diamond, but rather sp2-bonded polymeric carbon. Furthermore, we predict that at high tem- perature hydrogen may exist in its monoatomic and metallic state. The implications of our finding for the planetary models of Uranus and Neptune are in detail discussed.

Efficient High-Order Iterative Methods for Solving Nonlinear Systems and Their Application on Heat Conduction Problems

2017

[EN] For solving nonlinear systems of big size, such as those obtained by applying finite differences for approximating the solution of diffusion problem and heat conduction equations, three-step iterative methods with eighth-order local convergence are presented. The computational efficiency of the new methods is compared with those of some known ones, obtaining good conclusions, due to the particular structure of the iterative expression of the proposed methods. Numerical comparisons are made with the same existing methods, on standard nonlinear systems and a nonlinear one-dimensional heat conduction equation by transforming it in a nonlinear system by using finite differences. From these…

Traced tensor norms and multiple summing multilinear operators

2016

[EN] Using a general tensor norm approach, our aim is to show that some distinguished classes of summing operators can be characterized by means of an 'order reduction' procedure for multiple summing multilinear operators, which becomes the keystone of our arguments and can be considered our main result. We work in a tensor product framework involving traced tensor norms and the representation theorem for maximal operator ideals. Several applications are given not only to multi-ideals, but also to linear operator ideals. In particular, we get applications to multiple p-summing bilinear operators, (p, q)-factorable linear operators, tau(p)-summing linear operators and absolutely p-summing li…

Capillary Rise in Nanopores: Molecular Dynamics Evidence for the Lucas-Washburn Equation

2007

When a capillary is inserted into a liquid, the liquid will rapidly flow into it. This phenomenon, well studied and understood on the macroscale, is investigated by Molecular Dynamics simulations for coarse-grained models of nanotubes. Both a simple Lennard-Jones fluid and a model for a polymer melt are considered. In both cases after a transient period (of a few nanoseconds) the meniscus rises according to a $\sqrt{\textrm{time}}$-law. For the polymer melt, however, we find that the capillary flow exhibits a slip length $\delta$, comparable in size with the nanotube radius $R$. We show that a consistent description of the imbibition process in nanotubes is only possible upon modification o…

Prefazione

2019

This book constitutes the refereed proceedings of the 12th International Conference, NooJ 2018, held in Palermo, Italy, in June 2018. The 17 revised full papers and 3 short papers presented in this volume were carefully reviewed and selected from 48 submissions. NooJ is a linguistic development environment that provides tools for linguists to construct linguistic resources that formalize a large gamut of linguistic phenomena: typography, orthography, lexicons for simple words, multiword units and discontinuous expressions, inflectional and derivational morphology, local, structural and transformational syntax, and semantics. The papers in this volume are organized in topical sections on voc…

Imaginary time propagation code for large-scale two-dimensional eigenvalue problems in magnetic fields

2013

We present a code for solving the single-particle, time-independent Schr\"odinger equation in two dimensions. Our program utilizes the imaginary time propagation (ITP) algorithm, and it includes the most recent developments in the ITP method: the arbitrary order operator factorization and the exact inclusion of a (possibly very strong) magnetic field. Our program is able to solve thousands of eigenstates of a two-dimensional quantum system in reasonable time with commonly available hardware. The main motivation behind our work is to allow the study of highly excited states and energy spectra of two-dimensional quantum dots and billiard systems with a single versatile code, e.g., in quantum …

Graph Filtering with Quantization over Random Time-varying Graphs

2019

Distributed graph filters can be implemented over wireless sensor networks by means of cooperation and exchanges among nodes. However, in practice, the performance of such graph filters is deeply affected by the quantization errors that are accumulated when the messages are transmitted. The latter is paramount to overcome the limitations in terms of bandwidth and computation capabilities in sensor nodes. In addition to quantization errors, distributed graph filters are also affected by random packet losses due to interferences and background noise, leading to the degradation of the performance in terms of the filtering accuracy. In this work, we consider the problem of designing graph filte…