Phase behaviour of the confined lattice gas Lebwohl-Lasher model

The phase behaviour of the Lebwohl-Lasher lattice gas model (one of the simplest representations of a nematogenic fluid) confined in a slab is investigated by means of extensive Monte Carlo simulations. The model is known to yield a first order gas-liquid transition in both the 2D and 3D limits, that is coupled with an orientational order-disorder transition. This latter transition happens to be first order in the 3D limit and it shares some characteristic features with the continuous defect mediated Berezinskii-Kosterlitz-Thouless transition in 2D. In this work we will analyze in detail the behaviour of this system taking full advantage of the lattice nature of the model and the particular symmetry of the interaction potential, which allows for the use of efficient cluster algorithms.Comment: 6 pages, 5 figure

Phase behaviour of attractive and repulsive ramp fluids: integral equation and computer simulation studies

Using computer simulations and a thermodynamically self consistent integral equation we investigate the phase behaviour and thermodynamic anomalies of a fluid composed of spherical particles interacting via a two-scale ramp potential (a hard core plus a repulsive and an attractive ramp) and the corresponding purely repulsive model. Both simulation and integral equation results predict a liquid-liquid de-mixing when attractive forces are present, in addition to a gas-liquid transition. Furthermore, a fluid-solid transition emerges in the neighbourhood of the liquid-liquid transition region, leading to a phase diagram with a somewhat complicated topology. This solidification at moderate densities is also present in the repulsive ramp fluid, thus preventing fluid-fluid separation.Comment: 29 pages, 10 figure

Phase behavior of the hard-sphere Maier-Saupe fluid under spatial confinement

The Maier-Saupe hard-sphere fluid is one of the simplest models that accounts for the isotropic-nematic transition characteristic of liquid crystal phases. At low temperatures the model is known to present a gas-liquid-like transition with a large difference between the densities of the coexistence phases, whereas at higher temperature the transition becomes a weak first-order transition resembling the typical order-disorder (nematic-isotropic) phase change of liquid crystals. Spatial dimensionality directly conditions the character of the orientational phase change (i.e., the high temperature transition), that goes from a first-order transition in the purely three-dimensional case, to a Berezinskii-Kosterlitz-Thouless-like continuous transition which occurs when the three dimensional Maier-Saupe spins are constrained to lie on a plane. In the latter instance, the ordered phase is not endowed with true long-range order. In this work we investigate how the continuous transition transforms into a true first-order phase change, by analyzing the phase behavior of a system of three dimensional Maier-Saupe hard spheres confined between two parallel plates, with separations ranging from the quasi-two-dimensional regime to the bulk three-dimensional limit. Our results indicate that spatial confinement in one direction induces the change from first order to a continuous transition with a corresponding decrease of the transition temperatures. As to the gas-liquid transition, the estimated “critical” temperatures and densities also decrease as the fluid is confined, in agreement with previous results for other simple systems.Dirección General de Investigación Científica y Técnica: MAT2007-65711-C04-04 Dirección General de Universidades e Investigación de la Comunidad de Madrid under Grant No. S0505/ESP/0299 and Program MOSSNOHO-CMPeer reviewe

Pro-environmental behaviours at work: The interactive role of norms and attitudinal ambivalence

The environmental costs arising from unsustainable production patterns have increased to the point that organisations are now expected to adopt more responsible practices. Pro-environmental behaviours (PEBs) in the workplace can significantly contribute to bettering companies’ environmental performance and sustainability transition. This research investigated the interactive role of norms and attitudes in predicting voluntary energy conservation behaviours, based on a correlational study of 189 Portuguese workers. The study examined whether perceived norm conflicts involving co‐workers, closer colleagues and leaders’ behaviours promote or hinder workers’ own PEBs and whether attitudinal ambivalence towards their organisation’s pro-environmental initiatives is a moderator of this relationship. Controlling for the effect of the pro-environmental organisational climate, the ages of employees and organisation size, the results confirm that felt ambivalence moderates the relationship between norm conflict and reported energy conservation behaviours. The findings indicate that ambivalent workers are less likely to engage in PEBs if they perceive norm conflict, that is, if other staff members are not equally motivated to adopt those behaviours. Conversely, norm conflict had an energising effect on non-ambivalent workers. The results thus indicate that organisations could benefit from promoting their environmental policies more explicitly, encouraging their employees to discuss these initiatives and making voluntary PEBs more visible in the workplace.info:eu-repo/semantics/publishedVersio

Demixing and confinement of non-additive hard-sphere mixtures in slit pores

© 2015 AIP Publishing LLC. Using Monte Carlo simulation, we study the influence of geometric confinement on demixing for a series of symmetric non-additive hard spheres mixtures confined in slit pores. We consider both a wide range of positive non-additivities and a series of pore widths, ranging from the pure two dimensional limit to a large pore width where results are close to the bulk three dimensional case. Critical parameters are extracted by means of finite size analysis. As a general trend, we find that for this particular case in which demixing is induced by volume effects, the critical demixing densities (and pressures) increase due to confinement between neutral walls, following the expected behavior for phase equilibria of systems confined by pure repulsive walls: i.e., confinement generally enhances miscibility. However, a non-monotonous dependence of the critical pressure and density with pore size is found for small non-additivities. In this latter case, it turns out that an otherwise stable bulk mixture can be unexpectedly forced to demix by simple geometric confinement when the pore width decreases down to approximately one and a half molecular diameters.Peer Reviewe

Thermophysical characterization of the deep eutectic solvent choline chloride:ethylene glycol and one of its mixtures with water

The deep eutectic solvent ethaline, containing choline chloride as H-bond acceptor and ethylene glycol as H-bond donor and one of its mixture with water are studied in this work. Ethaline is anhydrous, with a 1:2 mol ratio. Hydrated ethaline, choline chloride:ethylene glycol:water, was studied in a 1:1.98:0.95 mol ratio. Several volumetric, acoustic, optical, thermal, surface, and transport properties were measured and calculated. The working temperature ranges from 278.15 to 338.15 K at pressure = 0.1 MPa. The effects of temperature, water inclusion, and the nature of the donor compound are evaluated. With regard to temperature, the system''s behaviour is as expected: a linear relation for the thermodynamic properties and agreement with the Vogel-Fulcher-Tammann equation for the transport properties. The water molecules hardly modify the ethaline structure. The choline chloride – ethylene glycol interactions are weaker than those for choline chloride - glycerol

The NADES glyceline as a potential Green Solvent: A comprehensive study of its thermophysical properties and effect of water inclusion

In this paper, two Natural Deep Eutectic Solvents, glyceline (Gly) and glyceline-water (GlyW), containing choline chloride as acceptor H-bond compound and glycerol as donor H-bond group are studied. For glyceline the mole relation is 1 (choline chloride): 2 (glycerol) and for glyceline-water the mole relation is 1 (choline chloride): 1.99 (glycerol): 1.02 water. The ternary NADES has been synthetized and characterized chemically by NMR techniques for this work. Several thermophysical properties in a wide range of temperature (278.15–338.15)¿K and at atmospheric pressure (0.1¿MPa) have been measured for both compounds: density, , speed of sound, , refractive index, , surface tension,, isobaric molar heat capacity, , kinematic viscosity, , and electric conductivity,. Furthermore, some related properties have been also calculated: isobaric expansibility, , isentropic compressibility, , molar refraction, , entropy and enthalpy of surface formationper unit surface area ( and ), and dynamic viscosity, , and viscous flow and electrical conductivity activation energies. The results have been discussed in terms of the effect of temperature and the inclusion of water. We conclude that the compound containing water into the structure has a higher molar volume and a higher fluidity. The binary NADES (Gly) is a more structured liquid than ternary one (GlyW)

Phase behavior of the Confined Lebwohl-Lasher Model

The phase behavior of confined nematogens is studied using the Lebwohl-Lasher model. For three dimensional systems the model is known to exhibit a discontinuous nematic-isotropic phase transition, whereas the corresponding two dimensional systems apparently show a continuous Berezinskii-Kosterlitz-Thouless like transition. In this paper we study the phase transitions of the Lebwohl-Lasher model when confined between planar slits of different widths in order to establish the behavior of intermediate situations between the pure planar model and the three-dimensional system, and compare with previous estimates for the critical thickness, i.e. the slit width at which the transition switches from continuous to discontinuous.Comment: Submitted to Physical Review