Density and temperature dependence of the bulk viscosity of molecular liquids: Carbon dioxide and nitrogen

Rah, Kyunil; Eu, Byung Chan

doi:10.1063/1.1373663

Cited by 42 publications

(29 citation statements)

References 32 publications

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“…In other areas of the earth sciences, interest is based on the widespread natural occurrence of carbon dioxide. (Fenghour et al [1998] and Rah and Eu [2001]). Vapor pressure measurements for a pure substance lead to the pressure-vs.-temperature curves such as shown by the sublimation and vapor-saturation lines for CO 2 in Figure 2.1.…”

Section: Thermophysical Properties Of Pure Comentioning

confidence: 98%

Fluid Dynamics of Carbon Dioxide Disposal into Saline Aquifers

García

2003

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Injection of carbon dioxide (CO 2) into saline aquifers has been proposed as a means to reduce greenhouse gas emissions (geological carbon sequestration). Largescale injection of CO 2 will induce a variety of coupled physical and chemical processes, including multiphase fluid flow, fluid pressurization and changes in effective stress, solute transport, and chemical reactions between fluids and formation minerals. This work addresses some of these issues with special emphasis given to the physics of fluid flow in brine formations. An investigation of the thermophysical properties of pure carbon dioxide, water and aqueous solutions of CO 2 and NaCl has been conducted. As a result, accurate representations and models for predicting the overall thermophysical behavior of the system CO 2-H 2 O-NaCl are proposed and incorporated into the numerical simulator TOUGH2/ECO2. The basic problem of CO 2 injection into a radially symmetric brine aquifer is used to validate the results of TOUGH2/ECO2. The numerical simulator has been applied to more complex flow problem including the CO 2 injection project at the Sleipner Vest Field in the Norwegian sector of the North Sea and the evaluation of fluid flow dynamics effects of CO 2 injection into aquifers.

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Section: Thermophysical Properties Of Pure Comentioning

confidence: 98%

Fluid Dynamics of Carbon Dioxide Disposal into Saline Aquifers

García

2003

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“…Likewise, despite the maturity of the application of supercritical CO 2 for industrial purposes, transport properties are usually calculated within limited ranges of pressure and temperatures. [47][48][49] Therefore, a deeper understanding of the accuracy of the models already available is needed to help the development towards new, improved models. At the same time, the simulations can guide the choice of models for specific applications, depending on factors, such as which properties are of interest, the accuracy desired, and the computational resources available.…”

Section: Introductionmentioning

confidence: 99%

Transport properties of carbon dioxide and methane from molecular dynamics simulations

Aimoli

Maginn

Abreu

2014

The Journal of Chemical Physics

103

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Transport properties of carbon dioxide and methane are predicted for temperatures between (273.15 and 573.15) K and pressures up to 800 MPa by molecular dynamics simulations. Viscosities and thermal conductivities were obtained through the Green-Kubo formalism, whereas the Einstein relation was used to provide self-diffusion coefficient estimates. The differences in property predictions due to the force field nature and parametrization were investigated by the comparison of seven different CO2 models (two single-site models, three rigid three-site models, and two fully flexible three-site models) and three different CH4 models (two single-site models and one fully flexible five-site model). The simulation results show good agreement with experimental data, except for thermal conductivities at low densities. The molecular structure and force field parameters play an important role in the accuracy of the simulations, which is within the experimental deviations reported for viscosities and self-diffusion coefficients considering the most accurate CO2 and CH4 models studied. On the other hand, the molecular flexibility does not seem to improve accuracy, since the explicit account of vibrational and bending degrees of freedom in the CO2 flexible models leads to slightly less accurate results. Nonetheless, the use of a correctional term to account for vibrational modes in rigid models generally improves estimations of thermal conductivity values. At extreme densities, the caging effect observed with single-site representations of the molecules restrains mobility and leads to an unphysical overestimation of viscosities and, conversely, to the underestimation of self-diffusion coefficients. This result may help to better understand the limits of applicability of such force fields concerning structural and transport properties of dense systems.

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“…The bulk viscosity in its own right is a fundamental physical quantity used in describing the molecular level collective dynamics of molecules in liquids, and there have been many statistical mechanical analytical treatments of it. [20][21][22][23][24] Analytic expressions for the wavevector dependent longitudinal viscosity (η l = η b + 4ηs/3) and bulk viscosity have been derived using the memory function Mori formalism. 25,26 MD simulations of the wavevector dependent bulk viscosity have also been carried out.…”

Section: Introductionmentioning

confidence: 99%

Transport coefficients of the Lennard-Jones fluid close to the freezing line

Heyes

Dini

Costigliola

et al. 2019

The Journal of Chemical Physics

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Molecular dynamics simulations have been carried out along four Lennard-Jones (LJ) fluid isomorphs close to the freezing line, covering a temperature, T, in the range of 0.8-350 and a number density, ρ, in the range of 1.1-3.0 in LJ units. Analysis of the transport coefficients is via the Green-Kubo time correlation function method. The radial distribution function, percolation threshold connectivity distance, self-diffusion coefficient, and shear viscosity are shown to be invariant along an isomorph to a very good approximation when scaled with Rosenfeld's macroscopic units, although there are some small departures for T ≃ 1 and lower temperatures. The thermal conductivity is shown for the first time also to be isomorph invariant. In contrast, the Einstein and moment-based frequencies, and especially the bulk viscosity, η b , show poor isomorphic collapse at low T but not surprisingly tend to an "inverse power" potential limiting value in the high T limit. In the case of the bulk viscosity, the significant departures from invariance arise from oscillations in the pressure autocorrelation function at intermediate times, which scale for inverse power potential systems but not for the LJ case, at least in part, as the pressure and bulk elastic moduli are not isomorph invariant.

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Density and temperature dependence of the bulk viscosity of molecular liquids: Carbon dioxide and nitrogen

Cited by 42 publications

References 32 publications

Fluid Dynamics of Carbon Dioxide Disposal into Saline Aquifers

Fluid Dynamics of Carbon Dioxide Disposal into Saline Aquifers

Transport properties of carbon dioxide and methane from molecular dynamics simulations

Transport coefficients of the Lennard-Jones fluid close to the freezing line

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