Solubility and Liquid Density of Ammonia/Athabasca Bitumen Mixtures at Temperatures up to 463 K: Measurements and Modeling

2019 ◽  
Vol 64 (8) ◽  
pp. 3592-3597 ◽  
Author(s):  
Mabkhot Bin Dahbag ◽  
Mohsen Zirrahi ◽  
Hassan Hassanzadeh
Keyword(s):  
Liquid Density ◽  
Athabasca Bitumen

Measurement and Modeling of Solubility and Saturated-Liquid Density and Viscosity for Methane/Athabasca-Bitumen Mixtures

SPE Journal ◽  
2016 ◽  
Vol 21 (01) ◽  
pp. 180-189 ◽  
Author(s):  
Hossein Nourozieh ◽  
Mohammad Kariznovi ◽  
Jalal Abedi
Keyword(s):  
Phase Behavior ◽  
Elevated Temperatures ◽  
Equilibrium Concentration ◽  
Solubility Data ◽  
Viscosity Reduction ◽  
Binary Interaction ◽  
Liquid Density ◽  
Athabasca Bitumen ◽  
Wide Range ◽  
Experimental Apparatus

Summary In the steam-based recovery processes, the coinjected gas can dissolve and diffuse into bitumen or heavy oil for viscosity reduction. The equilibrium concentration and solubility of methane are governed by the complex interaction with the bitumen. Thus, it is necessary to know the quantitative effects of gas dissolution on bitumen viscosity, density, and phase behavior at elevated temperatures in which steam-based processes are applied. Thus, this study aims at providing necessary experimental data for methane/Athabasca bitumen over a wide range of temperatures and pressures (up to 190°C and 10 MPa); that is, conditions that approach the temperatures at in-situ steam processes. Our previously designed phase-behavior experimental apparatus was used to measure the solubility of methane in Athabasca bitumen and its corresponding saturated-phase properties. Then, the measured solubility and density data were modeled with the Peng-Robinson equation of state (EOS) (Robinson and Peng 1978). The results indicate that the effect of temperature on the solubility profile of the methane/Athabasca-bitumen mixture is negligible at high temperatures and there is a distinct difference in the solubility data at 50°C compared with other isotherms (100, 150, and 190°C). Therefore, a reduction in viscosity at higher temperatures is much lower compared with a similar reduction at low temperature (50°C). There is a linear relationship between the methane-saturated viscosity and pressure for all temperatures in a semilog plot. The EOS modeling results also show that temperature-dependent binary-interaction parameters and volume-translation values should be considered to match density and solubility data.

Solubility of n-Butane in Athabasca Bitumen and Saturated Densities and Viscosities at Temperatures Up to 200°C

SPE Journal ◽  
2016 ◽  
Vol 22 (01) ◽  
pp. 94-102 ◽  
Author(s):  
Hossein Nourozieh ◽  
Mohammad Kariznovi ◽  
Jalal Abedi
Keyword(s):  
Phase Behavior ◽  
Feasibility Studies ◽  
Viscosity Reduction ◽  
Viscosity Data ◽  
Liquid Density ◽  
Saturated Liquid ◽  
Oil Viscosity ◽  
Athabasca Bitumen ◽  
Recovery Processes ◽  
Behavior Study

Summary The steam- and/or solvent-based recovery processes are efficient methods for recovery of heavy and extraheavy oils. The performance of these techniques depends on the amount of solvent dissolved in the oil and the variation of oil viscosity with temperature. Thus, full understanding of the quantitative effects of the solvent on heavy-oil viscosity and phase behavior is crucial for feasibility studies, design, and prediction of field-scale processes. Phase-behavior study of bitumen diluted with heavy hydrocarbon solvents, such as butane and pentane, has gained less attention in recent years. These solvents, as good candidates for recently developed recovery methods such as expanding solvent steam-assisted gravity drainage (ES-SAGD), could provide promising oil-production rates. Thus, the aim of this research is the development of an understanding of the phase behavior of n-butane/Athabasca-bitumen mixtures. It includes both experimental and modeling studies of solubilities and saturated liquid densities and viscosities over wide ranges of temperatures (up to 200 °C) and pressures (up to 8 MPa). Experimental results indicate that the dissolved n-butane in bitumen leads to a significant oil-viscosity reduction, and the effect is more pronounced at lower temperatures and/or higher pressures. The modeling results show that the measured solubilities are adequately represented by the Peng-Robinson equation of state (EOS) with an average absolute relative deviation (AARD) of 9.7%. The saturated liquid densities are also correlated with both the EOS and the effective liquid-density approach with 0.86 and 0.55% AARDs, respectively. The viscosity data are reasonably matched with Pedersen corresponding state.

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

scholarly journals Surface Tension and Density of Liquid Hot Work Tool Steel W360 by voestalpine BÖHLER Edelstahl GmbH & Co KG Measured with an Electromagnetic Levitation Apparatus

2020 ◽  
Vol 42 (2) ◽  
Author(s):  
Thomas Leitner ◽  
Anna Werkovits ◽  
Siegfried Kleber ◽  
Gernot Pottlacher
Keyword(s):  
Surface Tension ◽  
Temperature Dependence ◽  
Linear Model ◽  
Tool Steel ◽  
Pure Iron ◽  
Electromagnetic Levitation ◽  
Liquid Density ◽  
Hot Work Tool Steel ◽  
Significant Difference ◽  
Main Component

AbstractW360 is a hot work tool steel produced by voestalpine BÖHLER Edelstahl GmbH & Co KG, a special steel producer located in Styria, Austria. Surface tension and density of liquid W360 were studied as a function of temperature in a non-contact, containerless fashion using the oscillating drop method inside an electromagnetic levitation setup. For both, surface tension and density, a linear model was adapted to present the temperature dependence of these measures, including values for the uncertainties of the fit parameters found. The data obtained are compared to pure iron (with 91 wt% the main component of W360), showing an overlap for the liquid density while there is a significant difference in surface tension (− 5.8 % at the melting temperature of pure iron of 1811 K).

Vapor-Phase Thermal Conductivity, Vapor Pressure, and Liquid Density of R365mfc

2002 ◽  
Vol 47 (3) ◽  
pp. 554-558 ◽  
Author(s):  
Isabel M. Marrucho ◽  
Nelson S. Oliveira ◽  
Ralf Dohrn
Keyword(s):  
Thermal Conductivity ◽  
Vapor Pressure ◽  
Vapor Phase ◽  
Liquid Density

The first coordination number for liquid metals

2004 ◽  
Vol 82 (4) ◽  
pp. 291-301 ◽  
Author(s):  
J R Cahoon
Keyword(s):  
Distribution Function ◽  
Radial Distribution Function ◽  
Coordination Number ◽  
Liquid Metals ◽  
Liquid Density ◽  
Isotropic Liquid ◽  
Coordination Numbers ◽  
Solid Structure ◽  
Atomic Diameter ◽  
Liquid Element

A simple and absolute method for the calculation of the first coordination number for any pure, isotropic liquid element is presented. The liquid density and the position for the first peak of the radial distribution function, assumed to be the atomic diameter, are the only parameters required. The coordination number for liquid metals that exhibit a BCC (body-centred cube) solid structure averages 7.4 while the first coordination number for liquid metals with a FCC (face-centred cube) or CPH (close-packed hexagonal) solid structure averages 7.1. Those liquid elements that have less closed-packed solid structures have a first coordination number less than 7.0. The calculation also correctly predicts the first coordination number for liquid Se to be 2.4, consistent with its chain-like structure. The calculated values for the liquid element coordination numbers are consistent with the decrease in density of a few percent that occurs upon melting and appear to be related to the Engel–Brewer valence of the solid, which suggests that the electron structure of the solid may be retained upon melting. The first coordination numbers for liquid Ge and Si were calculated to be 5.0 and 4.7, respectively, larger than the value of 4.0 for solid structures. The increase in coordination number upon melting accounts for the increase in density of Ge and Si that occurs upon melting.PACS No.: 61.20.Gy

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