| 1. |
- Allentoft, Morten E., et al.
(författare)
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Population genomics of post-glacial western Eurasia
- 2024
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Ingår i: Nature. - 0028-0836 .- 1476-4687. ; 625:7994, s. 301-311
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Tidskriftsartikel (refereegranskat)abstract
- Western Eurasia witnessed several large-scale human migrations during the Holocene1–5. Here, to investigate the cross-continental effects of these migrations, we shotgun-sequenced 317 genomes—mainly from the Mesolithic and Neolithic periods—from across northern and western Eurasia. These were imputed alongside published data to obtain diploid genotypes from more than 1,600 ancient humans. Our analyses revealed a ‘great divide’ genomic boundary extending from the Black Sea to the Baltic. Mesolithic hunter-gatherers were highly genetically differentiated east and west of this zone, and the effect of the neolithization was equally disparate. Large-scale ancestry shifts occurred in the west as farming was introduced, including near-total replacement of hunter-gatherers in many areas, whereas no substantial ancestry shifts happened east of the zone during the same period. Similarly, relatedness decreased in the west from the Neolithic transition onwards, whereas, east of the Urals, relatedness remained high until around 4,000 bp, consistent with the persistence of localized groups of hunter-gatherers. The boundary dissolved when Yamnaya-related ancestry spread across western Eurasia around 5,000 bp, resulting in a second major turnover that reached most parts of Europe within a 1,000-year span. The genetic origin and fate of the Yamnaya have remained elusive, but we show that hunter-gatherers from the Middle Don region contributed ancestry to them. Yamnaya groups later admixed with individuals associated with the Globular Amphora culture before expanding into Europe. Similar turnovers occurred in western Siberia, where we report new genomic data from a ‘Neolithic steppe’ cline spanning the Siberian forest steppe to Lake Baikal. These prehistoric migrations had profound and lasting effects on the genetic diversity of Eurasian populations.
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| 2. |
- Hede, Thomas, 1975-, et al.
(författare)
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A theoretical study revealing the promotion of light-absorbing carbon particles solubilization by natural surfactants in nanosized water droplets
- 2013
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Ingår i: Atmospheric Science Letters. - : Wiley. - 1530-261X. ; 14:2, s. 86-90
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Tidskriftsartikel (refereegranskat)abstract
- Many identified effects of atmospheric aerosol particles on climate come from pollutants. The effects of light-absorbing carbon particles (soot) are amongst the most uncertain and they are also considered to cause climate warming on the same order of magnitude as anthropogenic carbon dioxide. This study contributes to the understanding of the potential for transformation of the surface character of soot from hydrophobic to hydrophilic, which in clouds promotes a build-up of water-soluble material. We use molecular dynamics simulations to show how natural surfactants facilitate solubilization of fluoranthene, which we use as a model compound for soot in nanoaerosol water clusters.
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| 3. |
- Hede, Thomas, 1975-
(författare)
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Beyond Köhler theory : Molecular dynamics simulations as a tool for atmospheric science
- 2013
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Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- In this thesis, the results from molecular dynamics (MD) simulations of nanoaerosol clusters are discussed. The connecting link of these studies is the Köhler theory, which is the theory of condensational growth and activation of cloud droplets to form clouds. By investigating parameters such as the surface tension, state of mixture and morphology of nanoaerosol particles, conclusions can be drawn to improve the Köhler theory to include the effects of organic compounds previously unaccounted for.For the terrestrial environment, the simulations show that the natural surfactant cis-pinonic acid, an oxidation product evaporated from boreal trees, spontaneously accumulates at the surface of nanoaerosol clusters and thereby reduces the surface tension. The surface tension depression is related to the concentration of the surfactant and the size of the clusters. Surface tension is an important parameter of the Köhler theory. A decrease of the surface tension can lower the critical water vapour supersaturation needed for cloud droplet activation, giving rise to more, but smaller cloud droplets (Twomey effect) which in turn could change the optical properties of the cloud. It was also shown that the three organic surfactants, being model compounds for so called Humic-like substances (HULIS) have the ability to form aggregates inside the nanoaerosol clusters. These HULIS aggregates can also promote the solubilization of hydrophobic organic carbon in the form of fluoranthene, enabling soot taking part in cloud drop formation.Dissolved intermediately surface-active free amino acids were shown to be of some relevance for cloud formation over remote marine areas. The MD simulations showed differences between the interacting forces for spherical and planar interfaces of amino acids solutions.This thesis has emphasized the surface-active properties of organic compounds, including model HULIS and amino acids and their effect on surface tension and molecular orientation including aggregate formation in nanoaerosol clusters and their activation to form droplets. This thesis shows that the Köhler equation does not fully satisfactory describe the condensational growth of nano-sized droplets containing organic surfactants. Different approaches are suggested as revisions of the Köhler theory.
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| 4. |
- Hede, Thomas, 1975-, et al.
(författare)
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Model HULIS compounds in nanoaerosol clusters : investigations of surface tension and aggregate formation using molecular dynamics simulations
- 2011
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Ingår i: Atmospheric Chemistry And Physics. - : Copernicus GmbH. - 1680-7316 .- 1680-7324. ; 11:13, s. 6549-6557
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Tidskriftsartikel (refereegranskat)abstract
- Cloud condensation nuclei act as cores for water vapour condensation, and their composition and chemical properties may enhance or depress the ability for droplet growth. In this study we use molecular dynamics simulations to show that model humic-like substances (HULIS) in systems containing 10 000 water molecules mimic experimental data well referring to reduction of surface tension. The model HULIS compounds investigated in this study are cis-pinonic acid (CPA), pinic acid (PAD) and pinonaldehyde (PAL). The structural properties examined show the ability for the model HULIS compounds to aggregate inside the nanoaerosol clusters.
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| 5. |
- Li, Xin, et al.
(författare)
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Cloud droplet activation mechanisms of amino acid aerosol particles : insight from molecular dynamics simulations
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Annan publikation (övrigt vetenskapligt/konstnärligt)abstract
- Atmospheric amino acids constitute a large fraction of water-soluble organic nitrogen compounds in aerosol particles, and have been confirmed as effective cloud condensation nuclei materials in laboratory experiments. We here present a molecular dynamics study of six amino acids with different structures and chemical properties that are relevant to the remote marine atmospheric aerosol-cloud system, with the aim to investigate the detailed mechanism of their induced changes in surface activity and surface tension, which are important properties for cloud drop activation. Distributions and orientations of the amino acid molecules are studied; these L-amino acids are serine, glycine, alanine, valine, methionine and phenylalanine and are categorized as hydrophilic and hydrophobic according to their affinities to water. The results suggest that the presence of surface-concentrated hydrophobic amino acid molecules give rise to enhanced Lennard-Jones repulsion, which in turn results in decreased surface tension of a planar interface but an increased surface tension of the spherical interface of droplets with diameters below 10 nm. The observed surface tension perturbation for the different amino acids under study not only serves as benchmark for future studies of more complex systems, but also shows that hydrophobic amino acids are surface active. The molecular dynamics simulations used in this study reproduce experimental results of surface tension measurements for planar interfaces and the method is therefore applicable for spherical interfaces of nano-size for which experimental measurements are not possible to conduct.
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| 6. |
- Li, Xin, et al.
(författare)
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Glycine in aerosol water droplets : a critical assessment of Köhler theory by predicting surface tension from molecular dynamics simulations
- 2011
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Ingår i: Atmospheric Chemistry And Physics. - : Copernicus GmbH. - 1680-7316 .- 1680-7324. ; 11:2, s. 519-527
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Tidskriftsartikel (refereegranskat)abstract
- Aerosol particles in the atmosphere are important participants in the formation of cloud droplets and have significant impact on cloud albedo and global climate. According to the Kohler theory which describes the nucleation and the equilibrium growth of cloud droplets, the surface tension of an aerosol droplet is one of the most important factors that determine the critical supersaturation of droplet activation. In this paper, with specific interest to remote marine aerosol, we predict the surface tension of aerosol droplets by performing molecular dynamics simulations on two model systems, the pure water droplets and glycine in water droplets. The curvature dependence of the surface tension is interpolated by a quadratic polynomial over the nano-sized droplets and the limiting case of a planar interface, so that the so-called Aitken mode particles which are critical for droplet formation could be covered and the Kohler equation could be improved by incorporating surface tension corrections.
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| 7. |
- Li, Xin, et al.
(författare)
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Surface-Active cis-Pinonic Acid in Atmospheric Droplets : A Molecular Dynamics Study
- 2010
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Ingår i: The Journal of Physical Chemistry Letters. - Washington, USA : American Chemical Society (ACS). - 1948-7185. ; 1:4, s. 769-773
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Tidskriftsartikel (refereegranskat)abstract
- Water vapor in the atmosphere can condensate and form cloud droplets when there is a certain amount of humidity and a presence of cloud condensation nuclei, and organic solutes called surfactants can significantly lower the surface tension of water-one of the parameters determining cloud droplet population. We here present a molecular dynamics study of the behavior of cis-pinonic acid, a commonly found organic compound in cloud condensation nuclei, and its effect on the surface tension of water clusters. Specifically, the decrease in surface tension is found to depend on not only the concentration of the organic compound but also the droplet size due to the spontaneous assembly of the surfactant molecules on the droplet surface. This leads to the conclusion that the partitioning of the surfactant between the bulk and surface plays an important role in the behavior of atmospheric aerosol particles and thus in their availability for cloud formation.
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| 8. |
- Sun, Lu, et al.
(författare)
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Molecular Dynamics Simulations of the Surface Tension and Structure of Salt Solutions and Clusters
- 2012
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Ingår i: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 116:10, s. 3198-3204
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Tidskriftsartikel (refereegranskat)abstract
- Sodium halides, which are abundant in sea salt aerosols, affect the optical properties of aerosols and are active in heterogeneous reactions that cause ozone depletion and acid rain problems. Interfacial properties, including surface tension and halide anion distributions, are crucial issues in the study of the aerosols. We present results from molecular dynamics simulations of water solutions and clusters containing sodium halides with the interatomic interactions described by a conventional force field. The simulations reproduce experimental observations that sodium halides increase the surface tension with respect to pure water and that iodide anions reach the outermost layer of water clusters or solutions. It is found that the van der Waals interactions have an impact on the distribution of the halide anions and that a conventional force field with optimized parameters can model the surface tension of the salt solutions with reasonable accuracy.
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