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Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations
(2013-04-11)
The effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). ...
Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations
(2013-04-11)
The effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). ...
Equation of state dependency of thermodynamic consistency methods. Application to solubility data of gases in ionic liquids
(2017)
A thermodynamic method to check the consistency of phase equilibrium data developed by the authors and applied to several situations by different researchers is analyzed to determine the effect of the equation of state ...
Prediction of the Solubility of Aromatic Compounds from Brazilian Roasted Coffee (2-Methylpyrazine; 2-Furfurylalcohol; 2,5-Dimethylpyrazine; gamma-Butyrolactone and 2-Furfurylacetate) in SC-CO(2)
(Soc Chemical Eng JapanBunkyo Ku TokyoJapão, 2009)
Modeling the thermodynamic behavior of poly (lactide-co-glycolide) plus supercritical fluid mixtures with equations of state
(Elsevier Science BvAmsterdamHolanda, 2006)
Experimental determination and theoretical modeling of the vapor-liquid equilibrium and surface tensions of hexane plus tetrahydro-2H-pyran
(ELSEVIER, 2012)
Isobaric vapor-liquid equilibrium (VLE) data have been measured for the binary system hexane + tetrahydro-2H-pyran at 50, 75, and 94 kPa and over the temperature range 321-358 K using a vapor-liquid equilibrium still with ...
Modeling the Phase Behavior in Binary Mixtures Involving Blowing Agents and Thermoplastic Resins
(John Wiley & Sons IncHobokenEUA, 2010)
Quantization-based integration methods for delay-differential equations
(Elsevier Science, 2011-01)
This paper introduces a new class of numerical delay differential equation solvers based on state quantization instead of time slicing. The numerical properties of these algorithms, i.e., stability and convergence, are ...
Revisiting the thermostatistics of the Grüneisen parameters and applications to quasiharmonic solids
(Elsevier, 2014-04)
We present an integrated thermostatistical study of the Grüneisen parameter and its application to a quasiharmonic solid. This analysis comprises two parts. The first part considers the connections between different ...