相关论文: Can Organic Ions Dissolve Fullerenes?
A non-perturbative theory is presented which allows to calculate the solvation free energy of polarizable ions near a water-vapor and water-oil interfaces. The theory predicts that larger halogen anions are adsorbed at the interface, while…
With the high-resolution spectroscopy now available in the optical and satellite UV, it is possible to determine the neutral/ionized column density ratios for several different elements in a single cloud. Assuming ionization equilibrium for…
We present a short overview over recent MD simulations of systems of fully flexible polyelectrolyte chains with explicitly treated counter ions using the full Coulomb potential. The main emphasis is given on the conformational properties of…
The excited short-lived volume-localized electron quantum levels (VLELs) existent due to Coulomb potential well inside positive ion are analytically investigated in the paper using a simplified spherical fullerene model. Hence, those…
We review existing manifestations and prospects for ferroelectricity in electronically and optically active carbon-based materials. The focus point is the proposal for the electronic ferroelectricity in conjugated polymers from the family…
This paper proposes that the ion temperature is several times the local electron temperature in the hot onset phase and at the above-the-loop region of solar flares. The paper considers: the evidence of spectral line Doppler widths…
A simple, yet accurate solution of the electron-phonon coupling problem in C_{60} is presented. The basic idea behind it is to be found in the parametrization of the ground state electronic density of the system calculated making use of…
For the planned International Linear Collider it is intended to have both -- electron and positron -- beams polarised. This offers a great benefit for many physics studies, but also provides a challenge for the engineering of the machine. A…
Ionic liquids are a special category of molten salts with melting points near ambient temperatures or by convention below 100 C. Owing to their numerous valuable physicochemical properties as bulk liquids, solvents, at surfaces and in…
All carbon materials, e.g., amorphous carbon (a-C) coatings and C60 fullerene thin films, play an important role in short-wavelength free-electron laser (FEL) research motivated by FEL optics development and prospective nanotechnology…
We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitors. The organic electrolyte consists in 1-ethyl-3-methyl--imidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
Room Temperature Ionic Liquids (RTILs) have attracted much of the attention of the scientific community in the past decade due the their novel and highly customizable properties. Nonetheless their high viscosities pose serious limitations…
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…
C60 fullerides are uniquely flexible molecular materials that exhibit a rich variety of behavior, including superconductivity and magnetism in bulk compounds, novel electronic and orientational phases in thin films, and quantum transport in…
Photocatalytic water splitting can produce hydrogen in an environmentally friendly way and provide alternative energy sources to reduce global carbon emissions. Recently, monolayer fullerene networks have been successfully synthesized [Hou…
The optical excitations in C$_{60}$ and higher fullerenes, including isomers of C$_{76}$, C$_{78}$, and C$_{84}$, are theoretically investigated. We use a tight binding model with long-range Coulomb interactions, treated by the Hartree-Fock…
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…
Benzene (C6H6) and polycyclic hydrocarbons such as naphthalene (C10H8), anthracene (C14H10) and coronene (C24H12) are well known aromatic organic compounds. We study the substitution of Li replacing all H atoms in these hydrocarbons using…
We use molecular dynamics simulation to study the exfoliation of graphene and fluorographene in molecular and ionic liquids, by performing computer experiments in which one layer of the 2D nanomaterial is peeled from a stack, in vacuum and…