62 research outputs found
The Scaled-Charge Additive Force Field for Amino Acid Based Ionic Liquids
Abstract. Ionic liquids (ILs) constitute an emerging field of research. New
ILs are continuously introduced involving more and more organic and inorganic
ions. Amino acid based ILs (AAILs) represent a specific interest due to their
evolutional connection to proteins. We report a new non- polarizable force
field (FF) for the eight AAILs comprising 1-ethyl-3-methylimidazolium cation
and amino acid anions. The anions were obtained via deprotonation of carboxyl
group. Specific cation-anion non-covalent interactions have been taken into
account by computing electrostatic potential for ion pairs, in contrast to
isolated ions. The van der Waals interactions have been transferred from the
CHARMM36 FF with minor modifications. Therefore, compatibility between our
parameters and CHARMM36 parameters is preserved. Our FF can be easily
implemented using a variety of popular molecular dynamics programs. It will
find broad applications in computational investigation of ILs
Exploding Nitromethane in silico, in real time
Nitromethane (NM) is widely applied in chemical technology as a solvent for
extraction, cleaning and chemical synthesis. NM was considered safe for a long
time, until a railroad tanker car exploded in 1958. We investigate detonation
kinetics and reaction mechanisms in a variety of systems consisting of NM,
molecular oxygen and water vapor. State-of-the-art reactive molecular dynamics
allows us to simulate reactions in time-domain, as they occur in real life.
High polarity of the NM molecule is shown to play an important role, driving
the first exothermic step of the reaction. Presence of oxygen is important for
faster oxidation, whereas its optimal concentration is in agreement with the
proposed reaction mechanism. Addition of water (50 mol%) inhibits detonation;
however, water does not prevent detonation entirely. The reported results
provide important insights for improving applications of NM and preserving
safety of industrial processes.Comment: arXiv admin note: text overlap with arXiv:1408.372
Imidazolium Ionic Liquid Mediates Black Phosphorus Exfoliation while Preventing Phosphorene Decomposition
Forthcoming applications in electronics and optoelectronics make phosphorene
a subject of vigorous research efforts. Solvent-assisted exfoliation of
phosphorene promises affordable delivery in industrial quantities for future
applications. We demonstrate, using equilibrium, steered and umbrella sampling
molecular dynamics, that the 1-ethyl-3- methylimidazolium tetrafluoroborate
[EMIM][BF4] ionic liquid is an excellent solvent for phosphorene exfoliation.
The presence of both hydrophobic and hydrophilic moieties, as well as
substantial shear viscosity, allows [EMIM][BF4] simultaneously to facilitate
separation of phosphorene sheets and to protect them from getting in direct
contact with moisture and oxygen. The exfoliation thermodynamics is moderately
unfavorable, indicating that an external stimulus is necessary. Unexpectedly,
[EMIM][BF4] does not coordinates phosphorene by p-electron stacking with the
imidazole ring. Instead, the solvation proceeds via hydrophobic side chains,
while polar imidazole rings form an electrostatically stabilized protective
layer. The simulations suggest that further efforts in solvent engineering for
phosphorene exfoliation should concentrate on use of weakly coordinating ions
and grafting groups that promote stronger dispersion interactions, and on
elongation of nonpolar chains
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