575 research outputs found
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
A New Model of Chemical Bonding in Ionic Melts
We developed a new physical model to predict macroscopic properties of
inorganic molten systems using a realistic description of inter-atomic
interactions. Unlike the conventional approach, which tends to overestimate
viscosity by several times, our systems consist of a set of ions with an
admixture of neutral atoms. The neutral atom subsystem is a consequence of the
covalent/ionic state reduction, occurring in the liquid phase. Comparison of
the calculated macroscopic properties (shear viscosity and self-diffusion
constants) with the experiment demonstrates good performance of our model. The
presented approach is inspired by a significant degree of covalent interaction
between the alkali and chlorine atoms, predicted by the coupled cluster theory
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
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