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Ionic Liquid-Enhanced Interfaces to Boost Reactive C O2 Capture
The addition of ionic liquids (ILs) to a mixture containing a molecular solvent and other ionic species can induce the heterogeneous redistribution of cations and anions at the gas–liquid interface. This nonuniform redistribution of cations and anions driven by the differences in the solvophilicity of ions can improve the thermophysical and interfacial properties of such mixtures, creating a local chemical environment that is conducive to some reactions. In this work, ILs are added to a mixture of potassium hydroxide (KOH) and ethylene glycol (EG), used as a reactive absorbent and electrolyte in the migration-assisted moisture-gradient (MAMG) process for CO 2 capture. Molecular dynamics (MD) simulations are employed to probe into the effects of complex ion–ion and ion–solvent interactions and to examine the chemical composition at the gas–liquid interface. A total of 12 systems are investigated using molecular simulations to identify trends in the performance of IL additives based on the choice of cation, anion, and IL concentration. The cation effects are studied using IL additives based on 1-ethyl-3-methylimidazolium ([EMIM] + ) and 1-butyl-3-methylimidazolium ([BMIM] + ), while the impact of anions is examined using additives based on dicyanamide [DCA] − , triflate [TfO] − , bistriflimide [NTf 2 ] − , and hexafluorophosphate [PF 6 ] − anions, respectively. The influence of the IL concentration is also evaluated at molar concentrations between 1% and 4%. The simulation results indicate that the use of IL additives can affect the physical CO 2 solubility, surface tension, and the localization of CO 2 around the [OH] − ions at the gas–liquid interface. It is also evident that the choice of cations, anions, and IL concentration determines the extent to which the IL additives impact the local physicochemical properties. Physical dissolution, diffusive transport, and interaction with [OH] − are critical intermediate steps toward reactive CO 2 capture using a liquid absorbent. Hence, the improvement in one or more of these properties, aided by IL additives, is expected to improve the overall CO 2 capture performance. Experiments reaffirmed the impact of IL additives on CO 2 capture performance and the sensitivity to the choice of the cation, anion, and concentration of the IL additive.
Rate Theory of Ion Pairing at the Water Liquid-Vapor Interface: A Case of Sodium Iodide
Studies of ion pairing at interfaces have been intensified recently because of their importance in many chemical reactive phenomena such as ion–ion interactions that are affected by interfaces and their influence on kinetic processes. In this study, we performed simulations to examine the thermodynamics and kinetics of small polarizable sodium iodide ions in the bulk and near the water liquid–vapor interface. Using classical transition state theory, we calculated the dissociation rates, and corrected them with transmission coefficients obtained from the reactive flux formalism and Grote-Hynes theory. Our results show that in addition to affecting the free energy of ions in solution, the interfacial environments significantly influence the kinetics of ion pairing. Results on the relaxation time obtained using the reactive flux formalism and Grote-Hynes theory present an unequivocal picture that the interface suppresses ion dissociation. The effects of the use of molecular models on the ion interactions as well as the ion-pair configurations at the interface also are quantified and discussed. Acknowledgments This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.
Molecular dynamics of the water liquid-vapor interface
The results of molecular dynamics calculations on the equilibrium interface between liquid water and its vapor at 325 K are presented. For the TIP4P model of water intermolecular pair potentials, the average surface dipole density points from the vapor to the liquid. The most common orientations of water molecules have the C2 nu molecular axis roughly parallel to the interface. The distributions are quite broad and therefore compatible with the intermolecular correlations characteristic of bulk liquid water. All near-neighbor pairs in the outermost interfacial layers are hydrogen bonded according to the common definition adopted here. The orientational preferences of water molecules near a free surface differ from those near rigidly planar walls which can be interpreted in terms of patterns found in hexagonal ice 1. The mean electric field in the interfacial region is parallel to the mean polarization which indicates that attention cannot be limited to dipolar charge distributions in macroscopic descriptions of the electrical properties of this interface. The value of the surface tension obtained is 132 +/- 46 dyn/cm, significantly different from the value for experimental water of 68 dyn/cm at 325 K.
Static and dynamic behavior of the liquid-vapor interface during weightlessness.
Liquid-vapor interface in weightless environment noting dynamic behavior, configuration parameters and dependence on model size
A Perspective on Multiscale Modeling of Explicit Solvation-Enabled Simulations of Catalysis at Liquid–Solid Interfaces
Catalysis at liquid-solid interfaces is profoundly influenced by the interfacial solvent structure, which affects catalytic activity, selectivity, and reaction pathways. This perspective discusses state-of-the-art multiscale modeling methods that integrate quantum mechanics and molecular mechanics approaches to apply explicit solvent molecules to capture these interfacial phenomena. Specifically, the construction of multiscale models, the importance of capturing the interfacial solvent structure, and the computational strategies used to achieve this are explored, and the challenges in balancing chemical accuracy with computational expense are highlighted. Additionally, this perspective addresses the limitations of current methods. Opportunities for integrating machine learning are proposed. Here, by advancing the efficiency and user friendliness of multiscale modeling, it is argued that deeper insights into heterogeneous catalysis in liquid phases can be provided, which will ultimately contribute to the development of more efficient catalytic processes.
Entanglements via Slip Springs with Soft, Coarse-Grained Models for Systems Having Explicit Liquid–Vapor Interfaces
Not Available
Directional Carrier Transfer in Strongly Coupled Binary Nanocrystal Superlattice Films Formed by Assembly and in Situ Ligand Exchange at a Liquid–Air Interface
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Rate Theory of Ion Pairing at the Water Liquid–Vapor Interface
There is overwhelming evidence that certain ions are present near the vapor–liquid interface of aqueous salt solutions. Despite their importance in many chemical reactive phenomena, how ion–ion interactions are affected by interfaces and their influence on kinetic processes is not well understood. Molecular simulations were carried out to exam the thermodynamics and kinetics of small alkali halide ions in the bulk and near the water vapor–liquid interface. We calculated dissociation rates using classical transition state theory, and corrected them with transmission coefficients determined by the reactive flux method and Grote-Hynes theory. Our results show that, in addition to affecting the free energy of ions in solution, the interfacial environments significantly influence the kinetics of ion pairing. The results obtained from the reactive flux method and Grote-Hynes theory on the relaxation time present an unequivocal picture of the interface suppressing ion dissociation. This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.
Cryogenic liquid experiments in orbit. Volume I - Liquid settling and interface dynamics
Liquid surface and liquid-solid interface dynamic responses to acceleration changes
Surface structure evolution in a homologous series of ionic liquids
Abstract not provided
Validation of Gas-Liquid Sharp Interface Model in Loci-Stream for Propellant Tank Self-pressurization under Normal Gravity
Deep space missions require advances in cryogenic fluid management (CFM) for long term storage of propellants. One of the important phenomena is self-pressurization due to heat leakages into the tank. Managing self-pressurization is one of the key technologies for deep space exploration and long-term space missions. The complex interactions involving natural convection, thermal gradients, turbulence, and phase change near the gas-liquid interface cannot be modeled using reduced order or nodal analysis models, and 3-D CFD analyses are necessary to fully characterize the dynamics. CFD analyses pose their own difficulties. The requisite CFD tool to tackle this problem need to be modular with the ability to incorporate various physics models, efficient, and computationally scalable for simulating flight size tanks. In this paper, we discuss modeling approach for self-pressurization in situations where the liquid interface is static and validate NASA MSFC’s Loci-Stream CFD solver for predicting self-pressurization in a test tank in normal gravity. This tank was designed to capture quantifiable and accurate data for understanding various two-phase fluid phenomena and to validate modeling tools. Specifically, we demonstrate the capability of the Loci-Stream solver with a two-phase sharp-interface treatment to predict self-pressurization of a tank with an unperturbed gas-liquid interface. This validation highlights the reliability of our modeling approach and our solver to serve as a design and analysis tool for NASA’s CFM application needs.
Validation of Gas-Liquid Sharp Interface Model in Loci-Stream for Propellant Tank Self-pressurization under Normal Gravity
Deep space missions require advances in cryogenic fluid management (CFM) for long term storage of propellants. One of the important phenomena is self-pressurization due to heat leakages into the tank. Managing self-pressurization is one of the key technologies for deep space exploration and long-term space missions. The complex interactions involving natural convection, thermal gradients, turbulence, and phase change near the gas-liquid interface cannot be modeled using reduced order or nodal analysis models, and 3-D CFD analyses are necessary to fully characterize the dynamics. CFD analyses pose their own difficulties. The requisite CFD tool to tackle this problem need to be modular with the ability to incorporate various physics models, efficient, and computationally scalable for simulating flight size tanks. In this paper, we discuss modeling approach for self-pressurization in situations where the liquid interface is static and validate NASA MSFC's Loci-Stream CFD solver for predicting self-pressurization in a test tank in normal gravity. This tank was designed to capture quantifiable and accurate data for understanding various two-phase fluid phenomena and to validate modeling tools. Specifically, we demonstrate the capability of the Loci-Stream solver with a two-phase sharp-interface treatment to predict self-pressurization of a tank with an unperturbed gas-liquid interface. This validation highlights the reliability of our modeling approach and our solver to serve as a design and analysis tool for NASA's CFM application needs.
Zero-gravity equilibrium configuration of liquid-vapor interface in toroidal tanks
Investigating liquid-vapor interface for wetting liquid in toroidal tank during weightlessness
An experimental investigation of the dynamic behavior of the liquid-vapor interface under adverse low-gravitational conditions.
Liquid-vapor interface behavior with adverse constant translational acceleration directed positively from vapor to liquid phase
Numerical studies of the effects of jet-induced mixing on liquid-vapor interface condensation
Numerical solutions of jet-induced mixing in a partially full cryogenic tank are presented. An axisymmetric laminar jet is discharged from the central part of the tank bottom toward the liquid-vapor interface. Liquid is withdrawn at the same volume flow rate from the outer part of the tank. The jet is at a temperature lower than the interface, which is maintained at a certain saturation temperature. The interface is assumed to be flat and shear-free and the condensation-induced velocity is assumed to be negligibly small compared with radial interface velocity. Finite-difference method is used to solve the nondimensional form of steady state continuity, momentum, and energy equations. Calculations are conducted for jet Reynolds numbers ranging from 150 to 600 and Prandtl numbers ranging from 0.85 to 2.65. The effects of above stated parameters on the condensation Nusselt and Stanton numbers which characterize the steady-state interface condensation process are investigated. Detailed analysis to gain a better understanding of the fundamentals of fluid mixing and interface condensation is performed.
Numerical studies of the effects of jet-induced mixing on liquid-vapor interface condensation
Numerical solutions of jet-induced mixing in a partially full cryogenic tank are presented. An axisymmetric laminar jet is discharged from the central part of the tank bottom toward the liquid-vapor interface. Liquid is withdrawn at the same volume flow rate from the outer part of the tank. The jet is at a temperature lower than the interface, which is maintained at a certain saturation temperature. The interface is assumed to be flat and shear-free and the condensation-induced velocity is assumed to be negligibly small compared with radial interface velocity. Finite-difference method is used to solve the nondimensional form of steady state continuity, momentum, and energy equations. Calculations are conducted for jet Reynolds numbers ranging from 150 to 600 and Prandtl numbers ranging from 0.85 to 2.65. The effects of above stated parameters on the condensation Nusselt and Stanton numbers which characterize the steady-state interface condensation process are investigated. Detailed analysis to gain a better understanding of the fundamentals of fluid mixing and interface condensation is performed.