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Search Results: 1 - 10 of 228461 matches for " Marcia C. Barbosa "
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Diffusion Anomaly in an Associating Lattice Gas Model
Marcia M. Szortyka,Marcia C. Barbosa
Physics , 2006, DOI: 10.1016/j.physa.2007.02.069
Abstract: We investigate the relation between thermodynamic and dynamic properties of an associating lattice gas (ALG) model. The ALG combines a two dimensional lattice gas with particles interacting through a soft core potential and orientational degrees of freedom. From the competition between the directional attractive forces and the soft core potential results two liquid phases, double criticality and density anomaly. We study the mobility of the molecules in this model by calculating the diffusion constant at a constant temperature, $D$. We show that $D$ has a maximum at a density $\rho_{max}$ and a minimum at a density $\rho_{min}<\rho_{max}$. Between these densities the diffusivity differs from the one expected for normal liquids. We also show that in the pressure-temperature phase-diagram the line of extrema in diffusivity is close to the liquid-liquid critical point and it is inside the temperature of maximum density (TMD) line.
Diffusion Anomaly in a three dimensional lattice gas
Mauricio Girardi,Marcia Szortyka,Marcia C. Barbosa
Physics , 2007, DOI: 10.1016/j.physa.2007.07.008
Abstract: We investigate the relation between thermodynamic and dynamic properties of an associating lattice gas (ALG) model. The ALG combines a three dimensional lattice gas with particles interacting through a soft core potential and orientational degrees of freedom. From the competition between the directional attractive forces and the soft core potential results two liquid phases, double criticality and density anomaly. We study the mobility of the molecules in this model by calculating the diffusion constant at a constant temperature, $D$. We show that $D$ has a maximum at a density $\rho_{max}$ and a minimum at a density $\rho_{min}<\rho_{max}$. Between these densities the diffusivity differs from the one expected for normal liquids. We also show that in the pressure-temperature phase-diagram the line of extrema in diffusivity is close to the liquid-liquid critical point and it is partially inside the temperature of maximum density (TMD) line.
Phase-diagram for Irregular and Non-Symmetric Cross-linked Polymer Blends
Edilson Vargas,Marcia C. Barbosa
Physics , 1997, DOI: 10.1016/S0378-4371(98)00151-4
Abstract: We consider here a blend made of two types of polymers, $A$ and $B$, of different chemical nature. At high temperature the homogeneous mixture is cross-linked. As the temperature is lowered, the two species try to segregate but are kept together by the cross-links. We show that for inhomogeneous, non-regular and non-permanent cross-links, there is a complete segregation at low temperatures if the system is just weakly cross-linked and partial segregation, otherwise. We also demonstrate that there is no phase transition between the homogeneous phase and the microphase for non-symmetric systems. Our analysis is checked with the experiment.
Phase-Boundaries near Critical End points: Applications to Cross-linked Copolymers
Edilson Vargas,Marcia C. Barbosa
Physics , 1997,
Abstract: The phase behavior of a cross-linked polymer blend made of two incompatible species, $A$ and $B$, of different chemical nature is analyzed. Besides a homogeneous phase, this system also exhibits two microphases and a phase of total segregation. The transition between the homogeneous and the microphase is continuous along a $\lambda$-line; a first-order phase boundaries separate the microphase and the disordered phase from the phase of complete segregation. The critical line meets the first-order phase boundaries at an end point. Scaling arguments indicate that, close to any end point, the equations for the first-order phase boundaries exhibit nonanaliticities associated with the singularities present at the thermodynamic functions near the critical line. Explicit expressions for the phase boundaries near the end point for a cross-linked polymer mixture are obtained and checked for singularities.
Dynamic Transitions in a Two Dimensional Associating Lattice Gas Model
Marcia M. Szortyka,Vera Henriques,Mauricio Girardi,Marcia C. Barbosa
Physics , 2009, DOI: 10.1063/1.3129842
Abstract: Using Monte Carlo simulations we investigate some new aspects of the phase diagram and the behavior of the diffusion coefficient in an associating lattice gas (ALG) model on different regions of the phase diagram. The ALG model combines a two dimensional lattice gas where particles interact through a soft core potential and orientational degrees of freedom. The competition between soft core potential and directional attractive forces results in a high density liquid phase, a low density liquid phase, and a gas phase. Besides anomalies in the behavior of the density with the temperature at constant pressure and of the diffusion coefficient with density at constant temperature are also found. The two liquid phases are separated by a coexistence line that ends in a bicritical point. The low density liquid phase is separated from the gas phase by a coexistence line that ends in tricritical point. The bicritical and tricritical points are linked by a critical $\lambda$-line. The high density liquid phase and the fluid phases are separated by a second $\tau$ critical line. We then investigate how the diffusion coefficient behaves on different regions of the chemical potential-temperature phase diagram. We find that diffusivity undergoes two types of dynamic transitions: a fragile-to-strong trans ition when the critical $\lambda$-line is crossed by decreasing the temperature at a constant chemical potential; and a strong-to-strong transition when the $\tau$-critical line is crossed by decreasing the temperature at a constant chemical potential.
A Neutral Polyampholyte in an ionic solution
Alexandre Diehl,Marcia C. Barbosa,Yan Levin
Physics , 1996, DOI: 10.1103/PhysRevE.54.6516
Abstract: The behavior of a neutral polyampholyte ($PA$) chain with $N$ monomers, in an ionic solution, is analyzed in the framework of the full Debye-H$\ddot u $ckel-Bjerrum-Flory $(DHBjF)$ theory. A $PA$ chain, that in addition to the neutral monomers, also contains an equal number of positively and negatively charged monomers, is dissolved in an ionic solution. For \underline{high} concentrations of salt and at high temperatures, the $PA$ exists in an extended state. As the temperature is decreased, the electrostatic energy becomes more relevant and at a $T=T_{\theta}$ the system collapses into a dilute globular state, or microelectrolyte. This state contains a concentration of salt higher than the surrounding medium. As the temperature is decreased even further, association between the monomers of the polymer and the ions of the salt becomes relevant and there is a crossover from this globular state to a low temperature extended state. For \underline{low} densities of salt, the system is collapsed for almost all temperatures and exhibits a first-order phase transition to an extended state at an unphysical low temperature.
Sine-Gordon mean field theory of a Coulomb Gas
Alexandre Diehl,Marcia C. Barbosa,Yan Levin
Physics , 1997, DOI: 10.1103/PhysRevE.56.619
Abstract: Sine-Gordon field theory is used to investigate the phase diagram of a neutral Coulomb gas. A variational mean field free energy is constructed and the corresponding phase diagrams in two (2d) and three dimensions (3d) are obtained. When analyzed in terms of chemical potential, the Sine-Gordon theory predicts the phase diagram topologically identical with the Monte Carlo simulations and a recently developed Debye-H\"uckel-Bjerrum (DHBj) theory. In 2d we find that the infinite order Kosterlitz-Thouless line terminates in a tricritical point, after which the metal-insulator transition becomes first order. However, when the transformation from chemical potential to the density is made the whole of the insulating phase is mapped onto zero density.
Finite Lattice and Phenomenological Approximations for the Anomaly in the Density of a Water-like Lattice Gas Model
Marcelo R. Thielo,Marcia C. B. Barbosa
Physics , 2011,
Abstract: We propose a model for a two dimensional, associative water-like lattice gas with one single variable representing both long and short-range interactions. The corresponding hamiltonian was solved exactly, by state enumeration in a finite lattice, so to obtain an analytic expression for the partition function. The lattice dimensions were chosen based on geometric characteristics of the stable phases found in previous works using Monte Carlo simulations. An expression for the particle density in the finite lattice was then obtained, and coexistence curves with a region of anomaly in the density presented in a phase diagram. In the end, a phenomenological theory for the system density is proposed and compared to the previous results.
A water-like model under confinement for hydrophobic and hydrophilic particle-plate interaction potentials
Leandro B. Krott,Marcia C. Barbosa
Physics , 2013, DOI: 10.1103/PhysRevE.89.012110
Abstract: Molecular dynamic simulations were employed to study a water-like model confined between hydrophobic and hydrophilic plates. The phase behavior of this system is obtained for different distances between the plates and particle-plate potentials. For both hydrophobic and hydrophilic walls there are the formation of layers. Crystallization occurs at lower temperature at the contact layer than at the middle layer. In addition, the melting temperature decreases as the plates become more hydrophobic. Similarly, the temperatures of maximum density and extremum diffusivity decrease with hydrophobicity.
Ion-ion correlations: an improved one-component plasma correction
Marcia C. Barbosa,Markus Deserno,Christian Holm
Physics , 1999, DOI: 10.1209/epl/i2000-00407-y
Abstract: Based on a Debye-Hueckel approach to the one-component plasma we propose a new free energy for incorporating ionic correlations into Poisson-Boltzmann like theories. Its derivation employs the exclusion of the charged background in the vicinity of the central ion, thereby yielding a thermodynamically stable free energy density, applicable within a local density approximation. This is an improvement over the existing Debye-Hueckel plus hole theory, which in this situation suffers from a "structuring catastrophe". For the simple example of a strongly charged stiff rod surrounded by its counterions we demonstrate that the Poisson-Boltzmann free energy functional augmented by our new correction accounts for the correlations present in this system when compared to molecular dynamics simulations.
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