Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Naphthalene crystal shape prediction from molecular dynamics simulations   We used molecular dynamics simulations to predict the steady state crystal
shape of naphthalene grown from ethanol solution. The simulations were
performed at constant supersaturation by utilizing a recently proposed
algorithm [Perego et al., J. Chem. Phys., 142, 2015, 144113]. To bring the
crystal growth within the timescale of a molecular dynamics simulation we
applied Well-Tempered Metadynamics with a spatially constrained collective
variable, which focuses the sampling on the growing layer. We estimated that
the resulting steady state crystal shape corresponds to a rhombic prism, which
is in line with experiments. Further, we observed that at the investigated
supersaturations, the $\{00\bar{1}\}$ face grows in a two step two dimensional
nucleation mechanism while the considerably faster growing faces
$\{1\bar{1}0\}$ and $\{20\bar{1}\}$ grow new layers with a one step two
dimensional nucleation mechanism.

11
The categories of this paper are: hep-lat
32
The categories of this paper are: atom-ph
15
The categories of this paper are: nucl-ex
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The categories of this paper are: eess
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The categories of this paper are: stat
22
The categories of this paper are: chao-dyn
7
The categories of this paper are: hep-th
30
The categories of this paper are: q-alg
29
The categories of this paper are: funct-an
36
The categories of this paper are: cmp-lg
6
The categories of this paper are: astro-ph
18
The categories of this paper are: econ
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The categories of this paper are: alg-geom
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The categories of this paper are: dg-ga
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The categories of this paper are: patt-sol
10
The categories of this paper are: q-bio