Topic
Solvation
About: Solvation is a research topic. Over the lifetime, 21552 publications have been published within this topic receiving 746525 citations.
Papers published on a yearly basis
Papers
More filters
••
TL;DR: In this paper, the authors used the solvation parameter model to characterize the retention properties of the ionic liquid stationary phase 1,9-di(3-vinylimidazolium)nonane bis(trifluoromethylsulfonyl)imide (SLB-IL100) over the temperature range 60-200°C.
Abstract: The solvation parameter model is used to characterize the retention properties of the ionic liquid stationary phase 1,9-di(3-vinylimidazolium)nonane bis(trifluoromethylsulfonyl)imide (SLB-IL100) over the temperature range 60–200 °C. The results are presented in the form of a system map comprising a continuous plot of the system constants of the solvation parameter model determined at 20 °C intervals as a function of column temperature. The ionic liquid stationary phase is a cohesive, polar solvent with significant hydrogen-bonding capability. It differs from polar siloxane-based and poly(ethylene glycol) stationary phases by being a moderate hydrogen-bond acid and is shown to possess separation properties that are not duplicated in a comprehensive database of system constants for commercially available open-tubular columns.
15 citations
••
TL;DR: In this paper, the authors used the electronic structure techniques Hartree-Fock (HF), Second-order Moller-Plesset perturbation theory (MP2), and the Becke three-parameter exchange functional coupled with the nonlocal correlation functional of Lee, Yang, and Parr (B3LYP) to study the structure and properties of tetrahydrofuran (THF) and dimethyl ether (DME) solvation complexes with Li+, Na+, K+, Cu+, and MgCl+.
Abstract: The role that alkali cations in non-aqueous solvents play in organic reactions continues to be a topic of interest. In particular it has been observed that these cations can alter the stereoselectivity of organic reactions. Our interest is to first understand the nature of cation–ether complexes, then to investigate the role that the cation plays in the reaction. We have used the electronic structure techniques Hartree-Fock (HF), Second-order Moller-Plesset perturbation theory (MP2), and the Becke three-parameter exchange functional coupled with the nonlocal correlation functional of Lee, Yang, and Parr (B3LYP) to study the structure and properties of tetrahydrofuran (THF) and dimethyl ether (DME) solvation complexes with Li+, Na+, K+, Cu+, and MgCl+. The values calculated for DME complexes were compared with existing experimentally determined data. The B3LYP/6-31+G∗ model chemistry was found to be the most accurate and efficient method of modeling the cation–DME molecular system. The energetic trends observed in the DME results were also observed in the THF data. Based on the accuracy of the calculations and the computational cost of the calculations, B3LYP was found to be the most desirable method of modeling these types of systems.
15 citations
••
TL;DR: The solvation parameter model for the 200 degrees C processed F-LTGC showed similar trends in the relative importance of intermolecular interactions as previously found for octadecyl-polysiloxane stationary phases, while the 400 degrees C process had similar intermolescular interactions with solutes as found with porous glassy carbon in that pi-pi interactions with the carbon surface contribute more so to the retention.
15 citations
••
TL;DR: This work discusses solvation and pairing of ions in water, ways to include solvent degrees of freedom in effective ion-ion interactions, and coarse-grained simulations of polyelectrolytes including dielectric boundary effects.
Abstract: We review recent work on scale-bridging modeling approaches applied to aqueous electrolytes and polyelectrolytes, connecting the local quantum chemical details to classical statistical and thermodynamics properties. We discuss solvation and pairing of ions in water, ways to include solvent degrees of freedom in effective ion–ion interactions, and coarse-grained simulations of polyelectrolytes including dielectric boundary effects.
15 citations
••
TL;DR: In this paper, the strength of the existing interaction between helium and Cs+ in comparison with some other alkali ions such as Li+ is found to play a crucial role.
Abstract: Solvation of Cs+ ions inside helium droplets has been investigated both experimentally and theoretically. On the one hand, mass spectra of doped helium clusters ionized with a crossed electron beam, HeNCs+, have been recorded for sizes up to N = 60. The analysis of the ratio between the observed peaks for each size N reveals evidences of the closure of the first solvation shell when 17 He atoms surround the alkali ion. On the other hand, we have obtained energies and geometrical structures of the title clusters by means of basin-hopping, diffusion Monte Carlo (DMC), and path integral Monte Carlo (PIMC) methods. The analytical He–Cs+ interaction potential employed in our calculations is represented by the improved Lennard-Jones expression optimized on high level ab initio energies. The weakness of the existing interaction between helium and Cs+ in comparison with some other alkali ions such as Li+ is found to play a crucial role. Our theoretical findings confirm that the first solvation layer is completed at N = 17 and both evaporation and second difference energies obtained with the PIMC calculation seem to reproduce a feature observed at N = 12 for the experimental ion abundance. The analysis of the DMC probability distributions reveals the important contribution from the icosahedral structure to the overall configuration for He12Cs+.
15 citations