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Browsing by Author "Vega, C."
Now showing items 1-10 of 10
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Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules : comparison with flexible models
Galindo, A.; Vega, C.; Sanz, E.; MacDowell, Luis G.; Miguel Agustino, Enrique de
; Jiménez Blas, Felipe (American Institute of Physics, 2004)
The global phase behavior ~i.e., vapor-liquid and fluid-solid equilibria! of rigid linear Lennard-Jones ~LJ! chain molecules is studied. The phase diagrams for three-center and five-center rigid model molecules are ... -
Critical properties of molecular fluids from the virial series
MacDowell, Luis G.; Menduiña, C.; Vega, C.; Miguel Agustino, Enrique de (American Institute of Physics, 2003)
We present results for the fourth virial coefficient of quadrupolar Lennard-Jones diatomics for several quadrupole moments and elongations. The coefficients are employed to predict the critical properties from two different ... -
Determination of the melting point of hard spheres from direct coexistence simulation methods
Noya, Eva G.; Vega, C.; Miguel Agustino, Enrique de (American Institute of Physics, 2008)
We consider the computation of the coexistence pressure of the liquid-solid transition of a system of hard spheres from direct simulation of the inhomogeneous system formed from liquid and solid phases separated by an ... -
Fluid–solid equilibria of flexible and linear rigid tangent chains from Wertheim’s thermodynamic perturbation theory
Jiménez Blas, Felipe; Sanz, Eduardo; Vega, C.; Galindo, Amparo (AIP Publishing, 2003)
An extension of Wertheim’s first-order thermodynamic perturbation theory is proposed to describe the global phase behavior of linear rigid tangent hard sphere chains. The extension is based on a scaling proposed recently ... -
The global phase diagram of the Gay–Berne model
Miguel Agustino, Enrique de; Vega, C. (American Institute of Physics, 2002)
The phase diagram of the Gay–Berne model with anisotropy parameters k53, k 855 has been evaluated by means of computer simulations. For a number of temperatures, NPT simulations were performed for the solid phase leading ... -
Molecular dynamics simulation of CO2 hydrates: Prediction of three phase coexistence line
Míguez Díaz, José Manuel; Conde, María M.; Torré, Jean-Philippe; Jiménez Blas, Felipe; Martínez Piñeiro, Manuel; Vega, C. (AIP Publishing, 2015)
The three phase equilibrium line (hydrate-liquid water-liquid carbon dioxide) has been estimated for the water + carbon dioxide binary mixture using molecular dynamics simulation and the direct coexistence technique. Both ... -
Monte Carlo simulation of flexible trimers: From square well chains to amphiphilic primitive models
Jiménez Serrato, Guadalupe; Gil-Villegas, Alejandro; Vega, C.; Jiménez Blas, Felipe (AIP Publishing, 2013)
In this work, we present Monte Carlo computer simulation results of a primitive model of self- assembling system based on a flexible 3-mer chain interacting via square-well interactions. The effect of switching off the ... -
The phase diagram of the two center Lennard-Jones model as obtained from computer simulation and Wertheim’s thermodynamic perturbation theory
Vega, C.; Miguel Agustino, Enrique de; Jiménez Blas, Felipe; Galindo, A. (American Institute of Physics, 2003)
The global phase diagram (i.e., vapor–liquid and fluid–solid equilibrium) of two-center Lennard-Jones (2CLJ) model molecules of bond length L=σ has been determined by computer simulation. The vapor–liquid equilibrium ... -
Surface tension of the most popular models of water by using the test-area simulation method
Vega, C.; Miguel Agustino, Enrique de (American Institute of Physics, 2007)
We consider the calculation of the surface tension from simulations of several models of water, such as the traditional TIP3P, SPC, SPC/E, and TIP4P models, and the new generation of TIP4P-like models including the ... -
Third virial coefficients and critical properties of quadrupolar two center Lennard-Jones models
MacDowell, Luis G.; Menduiña, C.; Vega, C.; Miguel Agustino, Enrique de (Royal Society of Chemistry, 2003)
We report numerical results for the third virial coefficient of two center Lennard-Jones quadrupolar molecules. Calculations are performed for 35 models with different elongations and quadrupoles over a temperature range ...
