scholarly journals Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

2011 ◽  
Vol 8 (1) ◽  
pp. 61-74 ◽  
Author(s):  
Carl Caleman ◽  
Paul J. van Maaren ◽  
Minyan Hong ◽  
Jochen S. Hub ◽  
Luciano T. Costa ◽  
...  
Keyword(s):  
Surface Tension ◽  
Dielectric Constant ◽  
Force Field ◽  
Expansion Coefficient ◽  
Isothermal Compressibility ◽  
Enthalpy Of Vaporization ◽  
Organic Liquids ◽  
Volumetric Expansion ◽  
Vaporization Heat ◽  
Volumetric Expansion Coefficient

Force Field Benchmark of the TraPPE_UA for Polar Liquids: Density, Heat of Vaporization, Dielectric Constant, Surface Tension, Volumetric Expansion Coefficient, and Isothermal Compressibility

2018 ◽  
Vol 122 (5) ◽  
pp. 1669-1678 ◽  
Author(s):  
Edgar Núñez-Rojas ◽  
Jorge Alberto Aguilar-Pineda ◽  
Alexander Pérez de la Luz ◽  
Edith Nadir de Jesús González ◽  
José Alejandre
Keyword(s):  
Surface Tension ◽  
Dielectric Constant ◽  
Force Field ◽  
Expansion Coefficient ◽  
Isothermal Compressibility ◽  
Polar Liquids ◽  
Heat Of Vaporization ◽  
Volumetric Expansion ◽  
Volumetric Expansion Coefficient

The Isothermal Compressibility of Organic Liquids by Ultracentrifugation. Correlation with Surface Tension

1971 ◽  
Vol 49 (24) ◽  
pp. 3956-3959 ◽  
Author(s):  
Alfred J. Richard ◽  
Kenneth S. Rogers
Keyword(s):  
Surface Tension ◽  
Least Squares ◽  
Isothermal Compressibility ◽  
Regression Equation ◽  
Organic Liquids ◽  
Least Squares Regression ◽  
Analytical Ultracentrifuge ◽  
Surface Tensions ◽  
Temperature Range ◽  
Good Agreement

Isothermal compressibilities of seven organic liquids have been determined by analytical ultracentrifuge techniques, in good agreement with literature values obtained by other methods.A least squares regression equation was derived that correlated the logarithmic values of isothermal compressibilities of 7 organic liquids, determined experimentally, with the liquids' surface tensions. This equation was shown to be valid for 11 other organic liquids (values obtained from literature) over a temperature range of 0° through 50°, and a surface tension range of 13 to 44 dyn per cm.

Surface Tension of Organic Liquids Using the OPLS/AA Force Field

2013 ◽  
Vol 9 (3) ◽  
pp. 1611-1615 ◽  
Author(s):  
Rafael A. Zubillaga ◽  
Ariana Labastida ◽  
Bibiana Cruz ◽  
Juan Carlos Martínez ◽  
Enrique Sánchez ◽  
...  
Keyword(s):  
Surface Tension ◽  
Force Field ◽  
Organic Liquids

scholarly journals Thermal Transitions of Cocoa Butter: A Novel Characterization Method by Temperature Modulation

Foods ◽  
2019 ◽  
Vol 8 (10) ◽  
pp. 449 ◽  
Author(s):  
Julia Rocha Gouveia ◽  
Kelly Cristina de Lira Lixandrão ◽  
Lara Basílio Tavares ◽  
Paulo Henrique Lixandrão Fernando ◽  
Guilherme Elias Saltarelli Garcia ◽  
...  
Keyword(s):  
Cocoa Butter ◽  
Expansion Coefficient ◽  
Standard Technique ◽  
Temperature Modulation ◽  
Thermal Transitions ◽  
Scanning Calorimetry ◽  
Volumetric Expansion ◽  
New Information ◽  
Temperature Ramps ◽  
Volumetric Expansion Coefficient

For the first time, the novel experimental technique Temperature Modulated Optical Refractometry (TMOR) was employed for cocoa butter thermal transitions characterization. The average refractive index (NMEAN), the volume (v) change, and the volumetric expansion coefficient ( β q ) as well as the dynamic quantities β ′ and β ″ (real and imaginary volumetric expansion coefficient, respectively) were monitored during cooling and heating and compared to the heat flow curves obtained via the standard technique dynamic scanning calorimetry (DSC). The investigation of these quantities showed that TMOR analysis can yield not only thermal transitions temperatures that are comparable to DSC results, but also some new thermal events that are not detected by DSC. This outcome suggests that TMOR might provide some additional insights on cocoa butter melting and crystallization by means of frequency-dependent measurements due to temperature modulation. This new information that can be accessed during temperature ramps might provide a deeper insight into thermal behavior of fat-based foods, evidencing TMOR value as a tool for thermal transitions investigation.

The permeability of soils with organic fluids

1991 ◽  
Vol 28 (1) ◽  
pp. 140-147 ◽  
Author(s):  
Muniram Budhu ◽  
R.F. Giese Jr. ◽  
George Campbell ◽  
Lynn Baumgrass
Keyword(s):  
Surface Tension ◽  
Dielectric Constant ◽  
Pure Water ◽  
Clay Soils ◽  
Organic Liquids ◽  
Exponential Equation ◽  
General Observation ◽  
Acetone Water ◽  
Constant Viscosity ◽  
Organic Fluids

Permeability measurements, using a consolidometer, were made for kaolinite, montmorillonite, and a clay-rich soil (the Lockport clay) with a variety of organic liquids and water as permeants. These data, along with selected values from the literature, were used to evaluate several theories that have been proposed as explanations for the general observation that permeabilities of clay soils with organic fluids as the permeants are higher than with water as the permeant. Of the several obvious differences in physical properties between water and organic liquids (e.g., dielectric constant, viscosity, dipole moment, specific gravity, and surface tension), only the dielectric constant provided a consistent correlation with the permeabilities used in this study. The permeabilities for the organic chemicals used in this study can be predicted using the measured permeability for the soil with water as the permeant and the dielectric constant of the organic by way of an exponential equation. For mixtures of acetone–water and methanol–water, the permeabilities did not vary linearly with the composition; the permeabilities remained close to values for pure water until approximately 70% (by volume) of the fluid was organic. Key words: permeability, organics, dielectric constant, soils.

scholarly journals DETERMINATION OF THE VOLUMETRIC EXPANSION COEFFICIENT OF PINEAPPLE AND WATERMELON PULPS

2021 ◽  
pp. 32-44
Author(s):  
Sérgio Luís Melo Viroli ◽  
Fernando Morais Rodrigues ◽  
Paula Jucá de Sousa ◽  
Paulo Vitoriano Dantas Pereira ◽  
Fernando de Paula e Silva ◽  
...  
Keyword(s):  
Expansion Coefficient ◽  
Volumetric Expansion ◽  
Volumetric Expansion Coefficient

scholarly journals Improving 1-propanol Force Field: a New Methodology

2021 ◽  
Author(s):  
José Abundio Daniel Alva-Tamayo ◽  
Iván Guillén-Escamilla ◽  
Gloria Arlette Méndez-Maldonado ◽  
José Guillermo Méndez-Bermúdez
Keyword(s):  
Surface Tension ◽  
Dielectric Constant ◽  
Diffusion Coefficient ◽  
Force Field ◽  
Bond Distance ◽  
Experimental Spectrum ◽  
Static Structure ◽  
Self Diffusion ◽  
Structure Factors ◽  
Self Diffusion Coefficient

Abstract A new force field for 1-propanol, in the united and all atom models, has been obtained by combining two different empirical methodologies. The first was developed by scaling atom charges, and Lennard-Jones parameters to fit the dielectric constant, surface tension, and density ((2018) J. Chem. Theory Comput. 14:5949-5958). The second methodology consists of moving these parameters and together with the bond distance to obtain the liquid-vapor phase diagram of the CO2 molecule ((1995) J. Phys. Chem. 99:12021-12024). The last methodology is used to obtain the self-diffusion coefficient, which was not considered in the first one. With this new methodology, the experimental density, dielectric constant, surface tension, and self-diffusion coefficient at ambient temperature could be achieved. Furthermore, we show the temperature dependence of the aforementioned properties. The static structure factors are in accordance with the experimental spectrum. Solubility is increased to the experimental value for the united atom model after applying this methodology and for all atom scheme, the experimental solubility value is maintained.

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