Introduction

Kohl, Arthur L.; Nielsen, Richard B.

doi:10.1016/b978-088415220-0/50001-x

Cited by 277 publications

(434 citation statements)

References 25 publications

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“…The knowledge of diffusion in liquid mixtures is essential for the design and optimization of various industrial processes. 1 − 9 Although experimental methods are constantly improving, 10 − 16 measurements of diffusion coefficients for multicomponent systems are not always feasible or straightforward to perform. Diffusion experiments may require specialized equipment and materials and they can be very time-consuming and expensive.…”

Section: Introductionmentioning

confidence: 99%

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics

Jamali

Wolff

Becker

et al. 2018

J. Chem. Theory Comput.

134

177

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Molecular dynamics simulations were performed for the prediction of the finite-size effects of Maxwell-Stefan diffusion coefficients of molecular mixtures and a wide variety of binary Lennard–Jones systems. A strong dependency of computed diffusivities on the system size was observed. Computed diffusivities were found to increase with the number of molecules. We propose a correction for the extrapolation of Maxwell–Stefan diffusion coefficients to the thermodynamic limit, based on the study by Yeh and Hummer (J. Phys. Chem. B20041081587315879). The proposed correction is a function of the viscosity of the system, the size of the simulation box, and the thermodynamic factor, which is a measure for the nonideality of the mixture. Verification is carried out for more than 200 distinct binary Lennard–Jones systems, as well as 9 binary systems of methanol, water, ethanol, acetone, methylamine, and carbon tetrachloride. Significant deviations between finite-size Maxwell–Stefan diffusivities and the corresponding diffusivities at the thermodynamic limit were found for mixtures close to demixing. In these cases, the finite-size correction can be even larger than the simulated (finite-size) Maxwell–Stefan diffusivity. Our results show that considering these finite-size effects is crucial and that the suggested correction allows for reliable computations.

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Section: Introductionmentioning

confidence: 99%

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics

Jamali

Wolff

Becker

et al. 2018

J. Chem. Theory Comput.

134

177

View full text Add to dashboard Cite

show abstract

“…Moreover separation of CO 2 from hot gas streams in such large facilities requires robust and cheap sorbent materials that show both high stability and performance under long-term cyclic regenerative conditions at elevated temperatures and pressures. Activated alkali-promoted alumina materials are inexpensive products (obtained as intermediate during aluminium processing [2] ) and have been intensively studied throughout the last century in both catalysis [3] and acid gas adsorption [4] due to their bonate crystalline phase disappears between 300-400°C, and that K-Dawsonite crystalline phase can be reformed by lowering the temperature in the range 200-300°C and contacting the material with both steam and CO 2 at sufficiently high partial pressure. In a fixed-bed reactor a high breakthrough capacity of 1.5-1.7 mmol g -1 has been measured.…”

Section: Introductionmentioning

confidence: 99%

In Situ XRD Detection of Reversible Dawsonite Formation on Alkali Promoted Alumina: A Cheap Sorbent for CO₂ Capture

et al. 2010

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Alkali-promoted aluminas are inexpensive and robust materials with significant basicity that allow CO 2 uptake at relatively high temperature and pressure. In situ XRD experiments show that bulk crystalline carbonate K-Dawsonite [KAlCO 3 (OH) 2 ] phase is formed on such materials under relatively high pressure of an equimolar mixture of CO 2 and steam (total pressure of 10 bar) and at temperatures up to 300°C. In parallel, typical needle-shaped Dawsonite crystallites are observed by SEM after exposure to similar conditions. Furthermore, the in-situ experiments show that the car-

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“…PEGDMEs are used in industry as solvents for carbon capture and acid gas removal processes under the trade name of Selexol. 59 The viscosity of PEGDME is 3.18 mPa·s at 333 K. 60 At the same temperature, the viscosities of 12-crown-4, 15-crown-5, and 18-crown-6 are 3.47, 6.40, and 8.94 mPa·s, respectively. 61 At the same conditions, PEGDME has a comparable viscosity with 12-crown-4 and a lower viscosity than the other crown-ethers.…”

Section: Resultsmentioning

confidence: 99%

Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations

et al. 2017

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Crown-ethers have recently been used to assemble porous liquids (PLs), which are liquids with permanent porosity formed by mixing bulky solvent molecules (e.g., 15-crown-5 ether) with solvent-inaccessible organic cages. PLs and crown-ethers belong to a novel class of materials, which can potentially be used for gas separation and storage, but their performance for this purpose needs to be assessed thoroughly. Here, we use molecular simulations to study the gas separation performance of crown-ethers as the solvent of porous liquids. The TraPPE force field for linear ether molecules has been adjusted by fitting a new set of torsional potentials to accurately describe cyclic crown-ether molecules. Molecular dynamics (MD) simulations have been used to compute densities, shear viscosities, and self-diffusion coefficients of 12-crown-4, 15-crown-5, and 18-crown-6 ethers. In addition, Monte Carlo (MC) simulations have been used to compute the solubility of the gases CO2, CH4, and N2 in 12-crown-4 and 15-crown-5 ether. The computed properties are compared with available experimental data of crown-ethers and their linear counterparts, i.e., polyethylene glycol dimethyl ethers.

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Introduction

Cited by 277 publications

References 25 publications

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics

In Situ XRD Detection of Reversible Dawsonite Formation on Alkali Promoted Alumina: A Cheap Sorbent for CO₂ Capture

Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations

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Introduction

Cited by 277 publications

References 25 publications

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics

In Situ XRD Detection of Reversible Dawsonite Formation on Alkali Promoted Alumina: A Cheap Sorbent for CO2 Capture

Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations

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In Situ XRD Detection of Reversible Dawsonite Formation on Alkali Promoted Alumina: A Cheap Sorbent for CO₂ Capture