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Cloud droplet activation mechanisms of amino acid aerosol particles: insight from molecular dynamics simulations Cover

Cloud droplet activation mechanisms of amino acid aerosol particles: insight from molecular dynamics simulations

Open Access
|Jan 2013

Figures & Tables

Fig. 1

Chemical structures of the l-amino acids under study.

Table 1

DFAAs detected in air collected between 32.5 to 36.6°N and 132.7 and 133.0°W

DFAAType of side chain – RGLY*HydrophobicALA*HydrophobicTHRPolarGLUNegative chargeASPNegative chargeCYSPolarPROHydrophobicSER*PolarLYSPositive chargeTYRHydrophobicVAL*HydrophobicLEUHydrophobicILEHydrophobicHISPositive chargePHE*HydrophobicMET*Hydrophobic

[i] The DFAAs are shown in decreasing order of abundance (Malder et al., 2004): THR: threonine, GLU: glutamic acid, ASP: asparagine, CYS: cysteine, LYS: lysine, TYR: tyrosine, LEU: leucine, ILE: iso-leucine, HIS: histidine.

Fig. 2

Axial number densities of the six types of amino acids in planar interface simulations.

Table 2

Cartesian components of pressure tensor (in bar), length of simulation box in z-direction (in nm), surface tension σ (in mJ m−2), and surface tension-concentration slope dσ/dC for planar liquid-gas interface together with reference data (in mJ m−2 L mol−1)

(P xx +P yy )/2P zz σ/dC/dC (ref.)Water−128.120.1065.630.00SER−125.190.1866.331.250.76aGLY−125.480.2066.170.961.12a, 0.92bALA−126.960.1567.092.610.96a, 0.58bVAL−121.260.1464.96−1.20−3.74aMET−120.940.1565.03−1.07−3.01aPHE−118.360.1664.01−2.89−17.28a

[i] aBull and Breese (1974).

[ii] bPappenheimer et al. (1936).

Fig. 3

(a) Snapshots for water droplets containing different amino acids. (b) Hydrogen bond network in phenylalanine molecules on droplet surface.

Fig. 4

(a) Radial number densities of different amino acids in droplets containing 5000 water molecules. (b) Molecular orientation of SER and VAL in droplets.

Fig. 5

Distribution of angle θ and order parameters.

Table 3

Order parameter of amino acids in the spherical clusters

CompoundOrder parameterSER0.0006GLY0.0027ALA0.0145VAL0.4421MET0.4319PHE0.5209
Table 4

Density of liquid phase ρ α (in nm−3), radius of equimolar dividing surface R e (in nm), surface tension σ (in mJ m−2), and individual contributions to work of formation W (in 10−19 J) for spherical droplets consisting of 5000 water molecules and different amino acids

σWKWUΔWLJΔWQQWater70.12102.86−71.490.000.00SER69.10103.88−71.93189.23−189.67GLY72.16103.87−70.89161.10−160.50ALA69.76103.88−71.78166.37−166.66VAL81.41103.88−66.97177.14−172.62MET87.08103.88−64.34212.96−205.82PHE85.57103.88−65.14205.18−198.83
Fig. 6

Different effects of a pair of repulsive force on the surface tension of planar and spherical interfaces. Here, i and j denotes the two interacting particles, f ij is the force exerted on particle j, O denotes centre of mass of droplet, and r i and r j are the O→i and O→j vectors, respectively.

Fig. 7

Curvature dependence of surface tension of droplets containing 5000 water molecules and different amino acid molecules.

Fig. 8

The relation between solubility and surface tension.

Table 5

Solubility and surface tensions for the DFAAs used in this study

DFAA Bulk solubilitya (g kg−1) Spherical surface tensionb (mN m−1)Planar surface tensionb (mN m−1)SER25069.166.33GLY250.272.1666.17ALA166.969.7667.09VAL8881.4164.96MET5687.0865.03PHE27.985.5764.01

[i] aLide, D.R., (ed.). 2005. CRC Handbook of Chemistry and Physics. 86th ed. Boca Raton, FL: CRC Press.

[ii] bThis study.

Fig. 9

Comparison between (a) calculated GF according to Biskos et al. (2006) and (b) the empirical relation. In (a) the GF–RH curves with surface tension correction taken into account were shown as dashed lines.

Language: English
Page range: 20476 - 20476
Submitted on: Jan 22, 2013
Accepted on: May 30, 2013
Published on: Jan 1, 2013
Published by: Stockholm University Press
In partnership with: Paradigm Publishing Services

© 2013 Xin Li, Thomas Hede, Yaoquan Tu, Caroline Leck, Hans Ågren, published by Stockholm University Press
This work is licensed under the Creative Commons Attribution 4.0 License.