Micelle Formation in Aqueous Solutions of Room Temperature Ionic Liquids: A Molecular Dynamics Study.
24 Aug 2017-Journal of Physical Chemistry B (American Chemical Society)-Vol. 121, Iss: 35, pp 8348-8358
TL;DR: The larger the anisotropy of the ionic liquid the lower the critical concentration and the larger the proportion of monomers forming part of the micelles, which is in line with experimental evidence reported for these systems.
Abstract: 1-Alkyl-3-methylimidazolium cations in the presence of water are used as a test system to study by molecular dynamics the formation of micelles in aqueous mixtures of highly anisotropic room temperature ionic liquids (IL). Structural properties, i.e., radial distribution functions (RDF) and transport parameters, such as diffusion coefficients and conductivities, are computed as a function of the IL/water mole fraction. The concentration plots reveal a sharp change of the slope of both the cation self-diffusion coefficient and the first peak of the head–head RDF at approximately the same value of the concentration. This transition, considered as a measure of a critical micellar concentration, appears only for the most anisotropic systems, composed of longer alkyl chains. The formation of the micelles is confirmed from the analysis of the tail–tail and cation–water RDFs. As a general result, we found that the larger the anisotropy of the ionic liquid the lower the critical concentration and the larger the p...
Citations
More filters
TL;DR: This review article conducts a comprehensive review of "external" factors to electrodes of Na-ion batteries, especially by looking into their correlation with electrochemical properties, such as cycle life, and first cycle coulombic efficiency.
Abstract: Through intense effort in recent years, knowledge of Na-ion batteries has been advanced significantly, pertaining to electrodes. Often, such progress has been accompanied by using a convenient choice of electrolyte or binder. Nevertheless, it has been witnessed that "external" factors to electrodes, such as electrolytes, solid electrolyte interphase, and binders, affect the functions of electrodes profoundly. And generally, certain types of electrodes favor some electrolytes or binders. With a rapidly increasing number of publications in the area, trends in terms of electrolytes and binders are possibly exploitable. Unfortunately, the field has yet to see a review article that devotes itself to these nonelectrode aspects of Na-ion batteries. Here, the gap is filled by conducting a comprehensive review of these nonelectrode external factors, especially by looking into their correlation with electrochemical properties, such as cycle life, and first cycle coulombic efficiency. Not only are the representative reports reviewed, but also quantitative analyses on the database that are constructed are provided. With such analyses, some new data-driven perspectives are postulated, which are of great value to the community.
212 citations
TL;DR: An overview of the roles of ionic liquids in starch dissolution, gelatinization, modification and plasticization, and their industrial applications can be found in this paper, where the authors provide a comprehensive understanding of the mechanisms behind the IL-processing of starch and to provide insights into the rational development of novel starch-based materials with ILs.
89 citations
TL;DR: Deep eutectic solvents (DESs) are lately expanding their use to more demanding applications upon aqueous dilution thanks to the preservation of the most appealing properties of the original DESs as discussed by the authors.
Abstract: Deep eutectic solvents (DESs) are lately expanding their use to more demanding applications upon aqueous dilution thanks to the preservation of the most appealing properties of the original DESs wh...
74 citations
TL;DR: In this paper , the general structure of surface-active ionic liquids and the key features that allow aggregation in water to give micellar structures are discussed, and characterization techniques of the formed micelles are presented, discussing aggregation and possible methods of studying micellization behavior.
54 citations
TL;DR: In this article, the general structure of surface-active ionic liquids and the key features that allow aggregation in water to give micellar structures are discussed, and characterization techniques of the formed micelles are presented, discussing aggregation and possible methods of studying micellization behavior.
54 citations
References
More filters
TL;DR: An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms.
Abstract: An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented. The method is based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms. Timings and accuracies are presented for three large crystalline ionic systems.
24,332 citations
TL;DR: The dynamical steady-state probability density is found in an extended phase space with variables x, p/sub x/, V, epsilon-dot, and zeta, where the x are reduced distances and the two variables epsilus-dot andZeta act as thermodynamic friction coefficients.
Abstract: Nos\'e has modified Newtonian dynamics so as to reproduce both the canonical and the isothermal-isobaric probability densities in the phase space of an N-body system. He did this by scaling time (with s) and distance (with ${V}^{1/D}$ in D dimensions) through Lagrangian equations of motion. The dynamical equations describe the evolution of these two scaling variables and their two conjugate momenta ${p}_{s}$ and ${p}_{v}$. Here we develop a slightly different set of equations, free of time scaling. We find the dynamical steady-state probability density in an extended phase space with variables x, ${p}_{x}$, V, \ensuremath{\epsilon}\ifmmode \dot{}\else \.{}\fi{}, and \ensuremath{\zeta}, where the x are reduced distances and the two variables \ensuremath{\epsilon}\ifmmode \dot{}\else \.{}\fi{} and \ensuremath{\zeta} act as thermodynamic friction coefficients. We find that these friction coefficients have Gaussian distributions. From the distributions the extent of small-system non-Newtonian behavior can be estimated. We illustrate the dynamical equations by considering their application to the simplest possible case, a one-dimensional classical harmonic oscillator.
17,939 citations
TL;DR: It is demonstrated that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N), which is comparable to that of a simple truncation method of 10 A or less.
Abstract: The previously developed particle mesh Ewald method is reformulated in terms of efficient B‐spline interpolation of the structure factors This reformulation allows a natural extension of the method to potentials of the form 1/rp with p≥1 Furthermore, efficient calculation of the virial tensor follows Use of B‐splines in place of Lagrange interpolation leads to analytic gradients as well as a significant improvement in the accuracy We demonstrate that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N) For biomolecular systems with many thousands of atoms this method permits the use of Ewald summation at a computational cost comparable to that of a simple truncation method of 10 A or less
17,897 citations
TL;DR: A new implementation of the molecular simulation toolkit GROMACS is presented which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machines.
Abstract: Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems Here, we present a new implementation of our molecular simulation toolkit GROMACS which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machines The code encompasses a minimal-communication domain decomposition algorithm, full dynamic load balancing, a state-of-the-art parallel constraint solver, and efficient virtual site algorithms that allow removal of hydrogen atom degrees of freedom to enable integration time steps up to 5 fs for atomistic simulations also in parallel To improve the scaling properties of the common particle mesh Ewald electrostatics algorithms, we have in addition used a Multiple-Program, Multiple-Data approach, with separate node domains responsible for direct and reciprocal space interactions Not only does this combination of a
14,032 citations
TL;DR: The software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s is described, which is a very fast program for molecular dynamics simulation.
Abstract: This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s. The software, written in ANSI C, originates from a parallel hardware project, and is well suited for parallelization on processor clusters. By careful optimization of neighbor searching and of inner loop performance, GROMACS is a very fast program for molecular dynamics simulation. It does not have a force field of its own, but is compatible with GROMOS, OPLS, AMBER, and ENCAD force fields. In addition, it can handle polarizable shell models and flexible constraints. The program is versatile, as force routines can be added by the user, tabulated functions can be specified, and analyses can be easily customized. Nonequilibrium dynamics and free energy determinations are incorporated. Interfaces with popular quantum-chemical packages (MOPAC, GAMES-UK, GAUSSIAN) are provided to perform mixed MM/QM simulations. The package includes about 100 utility and analysis programs. GROMACS is in the public domain and distributed (with source code and documentation) under the GNU General Public License. It is maintained by a group of developers from the Universities of Groningen, Uppsala, and Stockholm, and the Max Planck Institute for Polymer Research in Mainz. Its Web site is http://www.gromacs.org.
13,116 citations