Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Finite-size effects and optimal system sizes in simulations of
  surfactant micelle self-assembly   The spontaneous formation of micelles in aqueous solutions is governed by the
amphipathic nature of surfactants and is practically interesting due to the
regular use of micelles as membrane mimics, for the characterization of protein
structure, and for drug design and delivery. We performed a systematic
characterization of the finite-size effect observed in single-component
dodecylphosphocholine (DPC) micelles with the coarse-grained MARTINI model. Of
multiple coarse-grained solvent models investigated using large system sizes,
the non-polarizable solvent model was found to most-accurately reproduce SANS
spectra of 100 mM DPC in aqueous solution. We systematically investigated the
finite-size effect at constant 100 mM concentration in 23 systems of sizes 40
to 150 DPC, confirming the finite-size effect to manifest as an oscillation in
the mean micelle aggregation number about the thermodynamic aggregation number
as the system size increases, mostly diminishing once the system supports
formation of three micelles. The accuracy of employing a multiscale simulation
approach to avoid finite-size effects in the micelle size distribution and SANS
spectra using MARTINI and CHARMM36 was explored using multiple long timescale
500-DPC coarse-grained simulations which were back-mapped to CHARMM36 all-atom
systems. It was found that the MARTINI model generally occupies more volume
than the all-atom model, leading to the formation of micelles that are of a
reasonable radius of gyration, but are smaller in aggregation number. The
systematic characterization of the finite-size effect and exploration of
multiscale modeling presented in this work provides guidance for the accurate
modeling of micelles in simulations.

26
The categories of this paper are: bayes-an
4
The categories of this paper are: cond-mat
22
The categories of this paper are: chao-dyn
2
The categories of this paper are: math
16
The categories of this paper are: stat
31
The categories of this paper are: ao-sci
24
The categories of this paper are: dg-ga
9
The categories of this paper are: nlin
0
The categories of this paper are: hep-ph
33
The categories of this paper are: plasm-ph
13
The categories of this paper are: quant-ph
25
The categories of this paper are: patt-sol
7
The categories of this paper are: hep-th
15
The categories of this paper are: nucl-ex
10
The categories of this paper are: q-bio
28
The categories of this paper are: alg-geom