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Browsing by Author "MacDowell, Luis G."
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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 ... -
Effect of molecular flexibility of Lennard-Jones chains on vapor-liquid interfacial properties
Jiménez Blas, Felipe; Moreno-Ventas Bravo, Ignacio; Algaba Fernández, Jesús; Martínez Ruiz, Francisco José, Físico; MacDowell, Luis G. (AIP Publishing, 2014)
We have determined the interfacial properties of short fully flexible chains formed from tangentially bonded Lennard-Jones monomeric units from direct simulation of the vapor-liquid interface. The results obtained are ... -
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 ... -
Vapor-liquid interfacial properties of fully flexible Lennard-Jones chains
Jiménez Blas, Felipe; MacDowell, Luis G.; Miguel Agustino, Enrique de; Jackson, George (AIP Publishing, 2008)
We consider the computation of the interfacial properties of molecular chains from direct simulation of the vapor-liquid interface. The molecules are modeled as fully flexible chains formed from tangentially bonded ...
