Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Kinetics of aqueous media reactions via ab initio enhanced molecular
  dynamics: the case of urea decomposition   Aqueous solutions provide a medium for many important reactions in chemical
synthesis, industrial processes, environmental chemistry, and biological
functions. It is an accepted fact that aqueous solvents can be direct
participants to the reaction process and not act only as simple passive
dielectrics. Assisting water molecules and proton wires are thus essential for
the efficiency of many reactions. Here we study the decomposition of urea into
ammonia and isocyanic acid by means of enhanced ab initio molecular dynamics
simulations. We highlight the role of the solvent molecules and their
interactions with the reactants providing a proper description of the reaction
mechanism and how the water hydrogen-bond network affects the reaction
dynamics. Reaction free energy and rates have been calculated taking into
account this important effect.

19
The categories of this paper are: eess
35
The categories of this paper are: mtrl-th
13
The categories of this paper are: quant-ph
5
The categories of this paper are: gr-qc
4
The categories of this paper are: cond-mat
33
The categories of this paper are: plasm-ph
21
The categories of this paper are: adap-org
20
The categories of this paper are: acc-phys
23
The categories of this paper are: solv-int
17
The categories of this paper are: q-fin
36
The categories of this paper are: cmp-lg
9
The categories of this paper are: nlin
29
The categories of this paper are: funct-an
8
The categories of this paper are: hep-ex
25
The categories of this paper are: patt-sol
1
The categories of this paper are: cs