Related papers: Does Like Dissolves Like Rule Hold for Fullerene a…
We present a Ginzburg-Landau theory of inhomogeneous polyelectrolytes with a polar solvent. First, we take into account the molecular (solvation) interaction among the ions, the charged monomers, the uncharged monomers, and the solvent…
In this communication we report the fluorine ion dynamics in mixed alkali oxyfluro vanadate glasses. We have measured the electrical conductivity using impedance spectroscopy technique Room temperature conductivity falls to 5 orders of…
Deep eutectic solvents with admixed lithium salts are considered as electrolytes in electrochemical devices like batteries or supercapacitors. Compared to eutectic mixtures of hydrogen-bond donors and lithium salts, their raw-material costs…
Solvation of the lithium ion (Li+) in dimethoxyethane (DME) and propylene carbonate (PC) is of scientific significance and urgency in the context of lithium-ion batteries. I report PM7-MD simulations on the composition of Li+ solvation…
Encapsulation of a single water molecule in fullerene-C60 via chemical surgery provides a unique opportunity to study the distinct rotational dynamics of the water spin isomers at cryogenic temperatures. Here, we employ single-cycle…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
We have probed the fragmentation dynamics in a bent triatomic molecule, water, a non-planar molecule, methanol, and a planar ring-structured molecule, benzene, using 100 fs duration pulses of linearly and circularly polarized, infrared,…
The objective of our proposal is to study the photoionization of Chlorine, Sulfur, and Phosphorus ions using the unique high resolution capability of 10.0.1 beamline in the ALS. These species are relevant in astrophysics and as a benchmark…
It is demonstrated that the forbidden lines, which must be present in the SERS, TERS and SEIRA spectra of molecules with sufficiently high symmetry, associated with a strong quadrupole light-molecule interaction, are absent in the fullerene…
We have observed that C$_{60}^+$ ions isolated in cryogenic matrixes show pronounced near-IR photoluminescence upon excitation in the near-IR range. By contrast UV photoexcitation does not lead to measurable luminescence. After the recent…
Electronic polarization and charge transfer effects play a crucial role in thermodynamic, structural and transport properties of room-temperature ionic liquids (RTILs). These non-additive interactions constitute a useful tool for tuning…
The interdiffusion of a solvent into a polymer melt has been studied using large scale molecular dynamics and Monte Carlo simulation techniques. The solvent concentration profile and weight gain by the polymer have been measured as a…
The results of computer simulation of the dynamics of fullerene C_20 at different temperatures are presented. It is shown that, although it is metastable, this isomer is very stable with respect to the transition to a lower energy…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
For many years the faith of organic photovoltaics has been linked to the one of fullerene, since fullerene has been considered the electron-acceptor of choice in bulk heterojunctions solar cells. In the last years, the number of molecules…
We are concerned with the modification of liquid crystalline and polar order in SmC* liquids by illumination. In particular we show that non-uniformity due to absorption and also dynamics, can be complex. The variation of polarization with…
Mixtures involving nitrobenzene and hydrocarbons, or 1-alkanols and 1-nitroalkane, or nitrobenzene have been investigated based on a whole set of thermophysical properties available in the literature: excess molar functions (enthalpies,…
In this study, based on density functional theory (DFT), we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We should call these new nanostructures fullerynes, according to IUPAC. We present four…
The timing and spectral characteristics of four highly efficient, slow fluors are presented for liquid scintillator solutions using linear alkylbenzene (LAB) as the primary solvent. The mixtures exhibit high light yields, but with rise…
Superconducting behavior even under harsh ambient conditions is expected to occur in La@C(60) if it could be isolated from the primary metallofullerene soot when functionalized by CF(3) radicals. We use ab initio density functional theory…