A molecular dynamics study of the solvation of carbon dioxide and other compounds in the ionic liquids [emim][B(CN)4] and [emim][NTf2]

Silveira, Ana; Pereda, Selva; Tavares, Frederico W.; Abreu, Charlles R. A.

doi:10.1016/j.fluid.2019.03.007

Cited by 11 publications

(4 citation statements)

References 80 publications

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“…Both the scaled and softcore potentials are widely used alchemical pathways. − Other approaches also exist that aim to combine features of both. − We provide a few additional arguments on this subject in the Supporting Information, specifically regarding the use of V scaling with different forms of the coupling function g (λ).…”

Section: Simulation Resultsmentioning

confidence: 99%

“…For instance, the coupling/decoupling of a single molecule (solute) from its surrounding medium (solvent) can be evaluated by defining a parameter 0 ≤ λ ≤ 1 that governs the magnitude of the solute–solvent interactions while keeping the intrasolvent and intrasolute interactions intact. This approach has been used for the calculation of hydration free energies of organic molecules, , binding free energies of protein–ligand − and other host–guest systems, , activity coefficients, , and various other thermodynamic properties. In the case of protein systems, alchemical methods have also been used to effect changes in the protonation state of residues or in the chemical identity of ligands, to mention just a few examples.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamics with Very Large Time Steps for the Calculation of Solvation Free Energies

Abreu

Tuckerman

2020

J. Chem. Theory Comput.

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In multiple time scale molecular dynamics, the use of isokinetic constraints along with massive thermostatting has enabled the adoption of very large integration steps, well beyond the limits imposed by resonance artifacts in standard algorithms. In this work, we present two new contributions to this topic. First, we investigate the velocity distribution and the temperature–kinetic energy relationship associated with the isokinetic Nosé–Hoover family of methods, showing how they depend on the number of thermostats attached to each atomic degree of freedom. Second, we investigate the performance of these methods in the calculation of solvation free energies, the determination of which is often key for understanding the partition of a chemical species among distinct environments. We show how one can extract this property from canonical (constant-NVT) simulations and compare the result to experimental data obtained at a specific pressure. Finally, we demonstrate that large time steps can, in fact, be used to improve the efficiency of these calculations and that attaching multiple thermostats per degree of freedom is beneficial for effectively exploring the configurational space of a molecular system.

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Section: Simulation Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics with Very Large Time Steps for the Calculation of Solvation Free Energies

Abreu

Tuckerman

2020

J. Chem. Theory Comput.

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“…In terms of energy consumption, using oxy-fuel combustion saves 81.42% of energy consumption compared to post-combustion (the energy consumption of air separation systems is not taken into account). Ionic liquid has low vapor pressure and high solubility of CO 2 [29]. In the process of desorption and transportation, it is not easy to volatilize; thus, the solvent loss is small.…”

Section: Compare Between Post-combustion Capture and Oxy-fuel Combust...mentioning

confidence: 99%

“…Ionic liquids (ILs) are salts composed entirely of anions and cations at room temperature. They possess low vapor pressure and good thermal stability, and especially high solubility for CO 2 [29]. Ma Tao et al used [bmim][BF4] and [bmim][PF6] to capture CO 2 from model flue gas, which reduced energy consumption by 26.7% and 24.8%, respectively, compared to MEA-based processes.…”

Section: Introductionmentioning

confidence: 99%

Simulation of CO2 Capture Process in Flue Gas from Oxy-Fuel Combustion Plant and Effects of Properties of Absorbent

Huang

et al. 2022

Separations

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Oxy-fuel combustion technology is an effective way to reduce CO2 emissions. An ionic liquid [emim][Tf2N] was used to capture the CO2 in flue gas from oxy-fuel combustion plant. The process of the CO2 capture was simulated using Aspen Plus. The results show that when the liquid–gas ratio is 1.55, the volume fraction of CO2 in the exhaust gas is controlled to about 2%. When the desorption pressure is 0.01 MPa, desorption efficiency is 98.2%. Additionally, based on the designability of ionic liquids, a hypothesis on the physical properties of ionic liquids is proposed to evaluate their influence on the absorption process and heat exchanger design. The process evaluation results show that an ionic liquid having a large density, a large thermal conductivity, and a high heat capacity at constant pressure is advantageous. This paper shows that from capture energy consumption and lean circulation, oxy-fuel combustion is a more economical method. Furthermore, it provides a feasible path for the treatment of CO2 in the waste gas of oxy-fuel combustion. Meanwhile, Aspen simulation helps speed up the application of ionic liquids and oxy-fuel combustion. Process evaluation helps in equipment design and selection.

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Cyanoborates

Ignat’ev

Finze

2019

Eur J Inorg Chem

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Cyanoborate chemistry has emerged to an important topic during the last two decades, beginning with two independent reports on the successful synthesis of the tetracyanoborate anion [B(CN) 4 ]in 2000. A wealth of cyanoborate anions with different substituents in addition to CN group(s) bonded to boron, i.e. hydrogen, halogen, aryl, alkenyl, alkyl, perfluoroalkyl, and alkoxy, have been developed, which enable the tuning of properties of compounds and materials based on them. The readily accessible alkali metal cyanoborates are convenient starting materials for the preparation of cyanoborates with various organic, inorganic, and metal cations as well as cyanoborate coordination compounds. A focus has been on low-[a] Julius-Maximilians-Universität Würzburg,

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A molecular dynamics study of the solvation of carbon dioxide and other compounds in the ionic liquids [emim][B(CN)4] and [emim][NTf2]

Cited by 11 publications

References 80 publications

Molecular Dynamics with Very Large Time Steps for the Calculation of Solvation Free Energies

Molecular Dynamics with Very Large Time Steps for the Calculation of Solvation Free Energies

Simulation of CO2 Capture Process in Flue Gas from Oxy-Fuel Combustion Plant and Effects of Properties of Absorbent

Cyanoborates

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