The Experts below are selected from a list of 246 Experts worldwide ranked by ideXlab platform
Jose Alejandre - One of the best experts on this subject based on the ideXlab platform.
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force field benchmark of the trappe_ua for polar liquids density Heat of Vaporization dielectric constant surface tension volumetric expansion coefficient and isothermal compressibility
Journal of Physical Chemistry B, 2018Co-Authors: Edgar Nunezrojas, Jorge Alberto Aguilarpineda, Edith Nadir De Jesus Gonzalez, Jose AlejandreAbstract:The transferable potential for a phase equilibria force field in its united-atom version, TraPPE_UA, is evaluated for 41 polar liquids that include alcohols, thiols, ethers, sulfides, aldehydes, ketones, and esters to determine its ability to reproduce experimental properties that were not included in the parametrization procedure. The intermolecular force field parameters for pure components were fit to reproduce experimental boiling temperature, vapor–liquid coexisting densities, and critical point (temperature, density, and pressure) using Monte Carlo simulations in different ensembles. The properties calculated in this work are liquid density, Heat of Vaporization, dielectric constant, surface tension, volumetric expansion coefficient, and isothermal compressibility. Molecular dynamics simulations were performed in the gas and liquid phases, and also at the liquid–vapor interface. We found that relative error between calculated and experimental data is 1.2% for density, 6% for Heat of Vaporization, an...
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Force Field Benchmark of the TraPPE_UA for Polar Liquids: Density, Heat of Vaporization, Dielectric Constant, Surface Tension, Volumetric Expansion Coefficient, and Isothermal Compressibility
2018Co-Authors: Edgar Núñez-rojas, Jorge Alberto Aguilar-pineda, Alexander Pérez De La Luz, Edith Nadir De Jesús González, Jose AlejandreAbstract:The transferable potential for a phase equilibria force field in its united-atom version, TraPPE_UA, is evaluated for 41 polar liquids that include alcohols, thiols, ethers, sulfides, aldehydes, ketones, and esters to determine its ability to reproduce experimental properties that were not included in the parametrization procedure. The intermolecular force field parameters for pure components were fit to reproduce experimental boiling temperature, vapor–liquid coexisting densities, and critical point (temperature, density, and pressure) using Monte Carlo simulations in different ensembles. The properties calculated in this work are liquid density, Heat of Vaporization, dielectric constant, surface tension, volumetric expansion coefficient, and isothermal compressibility. Molecular dynamics simulations were performed in the gas and liquid phases, and also at the liquid–vapor interface. We found that relative error between calculated and experimental data is 1.2% for density, 6% for Heat of Vaporization, and 6.2% for surface tension, in good agreement with the experimental data. The dielectric constant is systematically underestimated, and the relative error is 37%. Evaluating the performance of the force field to reproduce the volumetric expansion coefficient and isothermal compressibility requires more experimental data
Edgar Nunezrojas - One of the best experts on this subject based on the ideXlab platform.
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force field benchmark of the trappe_ua for polar liquids density Heat of Vaporization dielectric constant surface tension volumetric expansion coefficient and isothermal compressibility
Journal of Physical Chemistry B, 2018Co-Authors: Edgar Nunezrojas, Jorge Alberto Aguilarpineda, Edith Nadir De Jesus Gonzalez, Jose AlejandreAbstract:The transferable potential for a phase equilibria force field in its united-atom version, TraPPE_UA, is evaluated for 41 polar liquids that include alcohols, thiols, ethers, sulfides, aldehydes, ketones, and esters to determine its ability to reproduce experimental properties that were not included in the parametrization procedure. The intermolecular force field parameters for pure components were fit to reproduce experimental boiling temperature, vapor–liquid coexisting densities, and critical point (temperature, density, and pressure) using Monte Carlo simulations in different ensembles. The properties calculated in this work are liquid density, Heat of Vaporization, dielectric constant, surface tension, volumetric expansion coefficient, and isothermal compressibility. Molecular dynamics simulations were performed in the gas and liquid phases, and also at the liquid–vapor interface. We found that relative error between calculated and experimental data is 1.2% for density, 6% for Heat of Vaporization, an...
Jorge Alberto Aguilarpineda - One of the best experts on this subject based on the ideXlab platform.
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force field benchmark of the trappe_ua for polar liquids density Heat of Vaporization dielectric constant surface tension volumetric expansion coefficient and isothermal compressibility
Journal of Physical Chemistry B, 2018Co-Authors: Edgar Nunezrojas, Jorge Alberto Aguilarpineda, Edith Nadir De Jesus Gonzalez, Jose AlejandreAbstract:The transferable potential for a phase equilibria force field in its united-atom version, TraPPE_UA, is evaluated for 41 polar liquids that include alcohols, thiols, ethers, sulfides, aldehydes, ketones, and esters to determine its ability to reproduce experimental properties that were not included in the parametrization procedure. The intermolecular force field parameters for pure components were fit to reproduce experimental boiling temperature, vapor–liquid coexisting densities, and critical point (temperature, density, and pressure) using Monte Carlo simulations in different ensembles. The properties calculated in this work are liquid density, Heat of Vaporization, dielectric constant, surface tension, volumetric expansion coefficient, and isothermal compressibility. Molecular dynamics simulations were performed in the gas and liquid phases, and also at the liquid–vapor interface. We found that relative error between calculated and experimental data is 1.2% for density, 6% for Heat of Vaporization, an...
Edith Nadir De Jesus Gonzalez - One of the best experts on this subject based on the ideXlab platform.
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force field benchmark of the trappe_ua for polar liquids density Heat of Vaporization dielectric constant surface tension volumetric expansion coefficient and isothermal compressibility
Journal of Physical Chemistry B, 2018Co-Authors: Edgar Nunezrojas, Jorge Alberto Aguilarpineda, Edith Nadir De Jesus Gonzalez, Jose AlejandreAbstract:The transferable potential for a phase equilibria force field in its united-atom version, TraPPE_UA, is evaluated for 41 polar liquids that include alcohols, thiols, ethers, sulfides, aldehydes, ketones, and esters to determine its ability to reproduce experimental properties that were not included in the parametrization procedure. The intermolecular force field parameters for pure components were fit to reproduce experimental boiling temperature, vapor–liquid coexisting densities, and critical point (temperature, density, and pressure) using Monte Carlo simulations in different ensembles. The properties calculated in this work are liquid density, Heat of Vaporization, dielectric constant, surface tension, volumetric expansion coefficient, and isothermal compressibility. Molecular dynamics simulations were performed in the gas and liquid phases, and also at the liquid–vapor interface. We found that relative error between calculated and experimental data is 1.2% for density, 6% for Heat of Vaporization, an...
Predrag Stojan Hrnjak - One of the best experts on this subject based on the ideXlab platform.
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Effect of the condenser subcooling on the performance of vapor compression systems
International Journal of Refrigeration-revue Internationale Du Froid, 2015Co-Authors: Gustavo Pottker, Predrag Stojan HrnjakAbstract:Abstract This paper presents a theoretical study about the effect of condenser subcooling on the performance of vapor-compression systems. It is shown that, as condenser subcooling increases, the COP reaches a maximum as a result of a trade-off between increasing refrigerating effect and specific compression work. The thermodynamic properties associated with the relative increase in refrigerating effect, i.e. liquid specific Heat and latent Heat of Vaporization, are dominant to determine the maximum COP improvement with condenser subcooling. Refrigerants with large latent Heat of Vaporization tend to benefit less from condenser subcooling. For an air conditioning system, results indicate that the R1234yf (+8.4%) would benefit the most from condenser subcooling in comparison to R410A (7.0%), R134a (5.9%) and R717 (2.7%) due to its smaller latent Heat of Vaporization. On the other hand, the value of COP maximizing subcooling does not seem to be a strong function of thermodynamic properties.
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Effect of Condenser Subcooling of the Performance of Vapor Compression Systems: Experimental and Numerical Investigation
2012Co-Authors: Gustavo Pottker, Predrag Stojan HrnjakAbstract:This paper presents a theoretical and experimental analysis of the effect of condenser subcooling on the performance of vapor-compression systems. It is shown that, as condenser subcooling increases, the COP reaches a maximum as a result of a trade-off between increasing refrigerating effect and specific compression work. The thermodynamic properties associated with the relative increase in refrigerating effect, i.e. liquid specific Heat and latent Heat of Vaporization, are dominant to determine the maximum COP improvement with condenser subcooling. Refrigerants with large latent Heat of Vaporization tend to benefit less from condenser subcooling. For a typical AC system, numerical results indicate that the R1234yf would benefit the most from condenser subcooling in comparison to R410A, R134a and R717 due to its smaller latent Heat of Vaporization. On the other hand, the value of COP maximizing subcooling does not seem to be a strong function of thermodynamic properties. Experimental results comparing R1234yf and R134a confirmed the trends observed during the numerical study. For a given operating condition, the system COP increased up to 18% for R1234yf and only 9% for R134a.
