Studying the alignment of 5-cyanobiphenyl on a polydimethylsiloxane surface through Molecular Dynamics simulations

For 40 years, at the University of Bologna, a group of researchers coordinated by professor Claudio Zannoni has been studying liquid crystals by employing computational techniques. They have developed effective models of these interesting, and still far from being completely understood, systems. They were able to reproduce with simulations important features of some liquid crystal molecules, such as transition temperature. Then they focused their attention on the interactions that these molecules have with different kinds of surface, and how these interactions affect the alignment of liquid crystals. The group studied the behaviour of liquid crystals in contact with different kinds of surfaces, from silica, either amorphous and crystalline, to organic self assembled monolayers (SAMs) and even some common polymers, such as polymethylmethacrylate (PMMA) and polystyrene (PS). Anyway, a library of typical surfaces is still far from being complete, and a lot of work must be done to investigate the cases which have not been analyzed yet. A hole that must be filled is represented by polydimethylsiloxane (PDMS), a polymer on which the interest of industry has enormously grown up in the last years, thanks to its peculiar features, allowing it to be employed in many fields of applications. It has been observed experimentally that PDMS causes 4-cyano-4’-pentylbiphenyl (well known as 5CB), one of the most common liquid crystal molecules, to align homeotropically (i.e. perpendicular) with respect to a surface made of this polymer. Even though some hypothesis have been presented to rationalize the effect, a clear explanation of this phenomenon has not been given yet. This dissertation shows the work I did during my internship in the group of professor Zannoni. The challenge that I had to tackle was to investigate, via Molecular Dynamics (MD) simulations, the reasons of 5CB homeotropic alignment on a PDMS surface, as the group had previously done for other surfaces.

Analytic models of self-gravitating rotating gaseous tori with central black hole

In this thesis project, I present stationary models of rotating fluids with toroidal distributions that can be used to represent the active galactic nuclei (AGN) central obscurers, i.e. molecular tori (Combes et al., 2019), as well as geometrically thick accretion discs, like ADAF discs (Narayan and Yi, 1995) or Polish doughnuts (Abramowicz, 2005). In particular, I study stationary rotating systems with a more general baroclinic distribution (with a vertical gradient of the angular velocity), which are often more realistic and less studied, due to their complexity, than the barotropic ones (with cylindrical rotation), which are easier to construct. In the thesis, I compute analytically the main intrinsic and projected properties of the power-law tori based on the potential-density pairs of Ciotti and Bertin (2005). I study the density distribution and the resulting gravitational potential for different values of α, in the range 2 < α < 5. For the same models, I compute the surface density of the systems when seen face-on and edge-on. I then apply the stationary Euler equations to obtain rotational velocity and temperature distributions of the self-gravitating models in the absence of an external gravitational potential. In the thesis I also consider the power-law tori with the presence of a central black hole in addition to the gas self-gravity, and solving analytically the stationary Euler equations, I compute how the properties of the system are modified by the black hole and how they vary as a function of the black hole mass. Finally, applying the Solberg-Høiland criterion, I show that these baroclinic stationary models are linearly stable in the absence of the black hole. In the presence of the black hole I derive the analytical condition for stability, which depends on α and on the black hole mass. I also study the stability of the tori in the hypothesis that they are weakly magnetized, finding that they are always unstable to this instability.

Development of iodine and air chemistry models for the simulation of plasma in Helicon Plasma Thrusters

The aim of this work is to analyse the chemistry models of low pressure Helicon discharges fed with iodine and air. In particular the focus of this research is to understand the plasma dynamics in order to predict propulsive performances of iodine and air-breathing Helicon Plasma Thrusters. The two systems have been simulated and analysed with the use of global models, i.e. a 0 dimensional tool to solve the set of governing equations by assuming that all quantities are volume averaged. Furthermore, some strategies have been implemented to improve the accuracy of this approach. A verification have been accomplished on the global models for both iodine and air, comparing results against simulations taken from literature. Moreover, the iodine global model has been validated against the experimental measurements of REGULUS, an helicon plasma thruster developed by the Italian company T4i, with a good agreement. From the analysis of iodine model, it has been found a significantly higher density for atomic positive ions with respect to molecular ions. Negative ions, instead, have shown to have negligible effect on the propulsive results. Also, the influence of reactions between heavy particles has been analysed with the global model. Results have demonstrated that, in the iodine case, chemistry is almost entirely affected by electronic collisions. For what concerns air-breathing results, it has been investigated the effects of the orbital height on propulsive performances. In particular, the global model has shown that at lower height, the values of thrust and specific impulse are lower due a change in atmosphere concentration. Finally, the iodine chemistry model has been introduced in the fluid code 3D-VIRTUS in order to preliminary assess the plasma properties of a Helicon discharge chamber for electric propulsion.