Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Structure of graphene oxide: thermodynamics versus kinetics   Graphene oxide (GO) is an important intermediate to prepare graphene and it
is also a versatile material with various applications. However, despite its
importance, the detailed structure of GO is still unclear. For example,
previous theoretical studies based on energetics have suggested that hydroxyl
chain is an important structural motif of GO, which, however, is found to be
contrary to nuclear magnetic resonance (NMR) experiment. In this study, we
check both thermodynamic and kinetic aspects missed previously. First
principles thermodynamics gives a free energy based stability ordering similar
to that based on energetics, and hydroxyl chain is thus thermodynamically still
favorable. At the same time, by checking the calculated vibrational
frequencies, we note that hydroxyl chain structure is also inconsistent with
infrared experiment. Therefore, kinetics during GO synthesis is expected to
make an important role in GO structure. Transition state calculations predict
large energy barriers between local minima, which suggests that experimentally
obtained GO has a kinetically constrained structure.

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The categories of this paper are: bayes-an
5
The categories of this paper are: gr-qc
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The categories of this paper are: econ
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The categories of this paper are: solv-int
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The categories of this paper are: nucl-ex
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The categories of this paper are: math-ph
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The categories of this paper are: chao-dyn
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The categories of this paper are: hep-ex
10
The categories of this paper are: q-bio
35
The categories of this paper are: mtrl-th
6
The categories of this paper are: astro-ph
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The categories of this paper are: adap-org
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The categories of this paper are: supr-con
2
The categories of this paper are: math
17
The categories of this paper are: q-fin
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The categories of this paper are: ao-sci