Phase diagram of a two-dimensional lattice gas model of a ramp system

Using Monte Carlo Simulation and fundamental measure theory we study the phase diagram of a two-dimensional lattice gas model with a nearest neighbor hard core exclusion and a next-to-nearest neighbors finite repulsive interaction. The model presents two competing ranges of interaction and, in common with many experimental systems, exhibits a low density solid phase, which melts back to the fluid phase upon compression. The theoretical approach is found to provide a qualitatively correct picture of the phase diagram of our model system.Comment: 14 pages, 8 figures, uses RevTex

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

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

Percolation of clusters with a residence time in the bond definition: Integral equation theory

We consider the clustering and percolation of continuum systems whose particles interact via the Lennard-Jones pair potential. A cluster definition is used according to which two particles are considered directly connected (bonded) at time t if they remain within a distance d, the connectivity distance, during at least a time of duration tau, the residence time. An integral equation for the corresponding pair connectedness function, recently proposed by two of the authors [Phys. Rev. E 61, R6067 (2000)], is solved using the orthogonal polynomial approach developed by another of the authors [Phys. Rev. E 55, 426 (1997)]. We compare our results with those obtained by molecular dynamics simulations.Instituto de Física de Líquidos y Sistemas BiológicosGrupo de Aplicaciones Matemáticas y Estadísticas de la Facultad de Ingenierí

Effective Magnetic Hamiltonian and Ginzburg Criterion for Fluids

We develop further the approach of Hubbard and Schofield (Phys.Lett., A40 (1972) 245), which maps the fluid Hamiltonian onto a magnetic one. We show that all coefficients of the resulting effective Landau-Ginzburg-Wilson (LGW) Hamiltonian may be expressed in terms of the compressibility of a reference fluid containing only repulsive interactions, and its density derivatives; we calculate the first few coefficients in the case of the hard-core reference fluid. From this LGW-Hamiltonian we deduce approximate mean-field relations between critical parameters and test them on data for Lennard-Jones, square-well and hard-core-Yukawa fluids. We estimate the Ginzburg criterion for these fluids.Comment: 4 pages, LaTeX, To appear in Phys.Rev.

Temperature of maximum density and excess properties of short-chain alcohol aqueous solutions : a simplified model simulation study

We perform an extensive computational study of binary mixtures of water and short-chain alcohols resorting to two-scale potential models to account for the singularities of hydrogen bonded liquids. Water molecules are represented by a well studied core softened potential which is known to qualitatively account for a large number of water’s characteristic anomalies. Along the same lines, alcohol molecules are idealized by dimers in which the hydroxyl groups interact with each other and withwater with a core softened potential as well. Interactions involving non-polar groups are all deemed purely repulsive. We find that the qualitative behavior of excess properties (excess volume, enthalpy, and constant pressure heat capacity) agrees with that found experimentally for alcohols such as t-butanol in water. Moreover, we observe that our simple solute under certain conditions acts as a “structuremaker,” in the sense that the temperature of maximum density of the bulk water model increases as the solute is added, i.e., the anomalous behavior of the solvent is enhanced by the solute

The effect of extraction methodology on the recovery and distribution of naphthenic acids of oilfield produced water

Comprehensive chemical characterization of naphthenic acids (NAs) in oilfield produced water is a challenging task due to sample complexity. The recovery of NAs from produced water, and the corresponding distribution of detectable NAs are strongly influenced by sample extraction methodologies. In this study, we evaluated the effect of the extraction method on chemical space (i.e. the total number of chemicals present in a sample), relative recovery, and the distribution of NAs in a produced water sample. Three generic and pre-established extraction methods (i.e. liquid-liquid extraction (Lq), and solid phase extraction using HLB cartridges (HLB), and the combination of ENV+ and C8 (ENV) cartridges) were employed for our evaluation. The ENV method produced the largest number of detected NAs (134 out of 181) whereas the HLB and Lq methods produced 108 and 91 positive detections, respectively, in the tested produced water sample. For the relative recoveries, the ENV performed better than the other two methods. The uni-variate and multi-variate statistical analysis of our results indicated that the ENV and Lq methods explained most of the variance observed in our data. When looking at the distribution of NAs in our sample the ENV method appeared to provide a more complete picture of the chemical diversity of NAs in that sample. Finally, the results are further discussed