| 1. |
- Le Breton, Michael, 1986, et al.
(författare)
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Chlorine oxidation of VOCs at a semi-rural site in Beijing: significant chlorine liberation from ClNO2 and subsequent gas- and particle-phase Cl-VOC production
- 2018
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Ingår i: Atmospheric Chemistry and Physics. - : Copernicus GmbH. - 1680-7316 .- 1680-7324. ; 18:17, s. 13013-13030:18, s. 13013-13030
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Tidskriftsartikel (refereegranskat)abstract
- Nitryl chloride (ClNO2) accumulation at night acts as a significant reservoir for active chlorine and impacts the following day's photochemistry when the chlorine atom is liberated at sunrise. Here, we report simultaneous measurements of N2O5 and a suite of inorganic halogens including ClNO2 and reactions of chloride with volatile organic compounds (Cl-VOCs) in the gas and particle phases utilising the Filter Inlet for Gas and AEROsols time-of-flight chemical ionisation mass spectrometer (FIGAERO-ToF-CIMS) during an intensive measurement campaign 40 km northwest of Beijing in May and June 2016. A maximum mixing ratio of 2900 ppt of ClNO2 was observed with a mean campaign nighttime mixing ratio of 487 ppt, appearing to have an anthropogenic source supported by correlation with SO2, CO and benzene, which often persisted at high levels after sunrise until midday. This was attributed to such high mixing ratios persisting after numerous e-folding times of the photolytic lifetime enabling the chlorine atom production to reach 2.3 x 10(5) molecules cm(-3) from ClNO2 alone, peaking at 09:30 LT and up to 8.4 x 10(5) molecules cm(-3) when including the supporting inorganic halogen measurements. Cl-VOCs were observed in the particle and gas phases for the first time at high time resolution and illustrate how the iodide ToF-CIMS can detect unique markers of chlorine atom chemistry in ambient air from both biogenic and anthropogenic sources. Their presence and abundance can be explained via time series of their measured and steady-state calculated precursors, enabling the assessment of competing OH and chlorine atom oxidation via measurements of products from both of these mechanisms and their relative contribution to secondary organic aerosol (SOA) formation.
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| 2. |
- Mohr, Claudia, et al.
(författare)
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Molecular identification of organic vapors driving atmospheric nanoparticle growth
- 2019
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Ingår i: Nature communications. - : Springer Science and Business Media LLC. - 2041-1723. ; 10
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Tidskriftsartikel (refereegranskat)abstract
- Particles formed in the atmosphere via nucleation provide about half the number of atmospheric cloud condensation nuclei, but in many locations, this process is limited by the growth of the newly formed particles. That growth is often via condensation of organic vapors. Identification of these vapors and their sources is thus fundamental for simulating changes to aerosol-cloud interactions, which are one of the most uncertain aspects of anthropogenic climate forcing. Here we present direct molecular-level observations of a distribution of organic vapors in a forested environment that can explain simultaneously observed atmospheric nanoparticle growth from 3 to 50nm. Furthermore, the volatility distribution of these vapors is sufficient to explain nanoparticle growth without invoking particle-phase processes. The agreement between observed mass growth, and the growth predicted from the observed mass of condensing vapors in a forested environment thus represents an important step forward in the characterization of atmospheric particle growth.
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| 3. |
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| 4. |
- Gerlee, Philip, 1980, et al.
(författare)
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Scientific Models : Red Atoms, White Lies and Black Boxes in a Yellow Book
- 2016
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Bok (övrigt vetenskapligt/konstnärligt)abstract
- A zebrafish, the hull of a miniature ship, a mathematical equation and a food chain - what do these things have in common? They are examples of models used by scientists to isolate and study particular aspects of the world around us. This book begins by introducing the concept of a scientific model from an intuitive perspective, drawing parallels to mental models and artistic representations. It then recounts the history of modelling from the 16th century up until the present day. The iterative process of model building is described and discussed in the context of complex models with high predictive accuracy versus simpler models that provide more of a conceptual understanding. To illustrate the diversity of opinions within the scientific community, we also present the results of an interview study, in which ten scientists from different disciplines describe their views on modelling and how models feature in their work. Lastly, it includes a number of worked examples that span different modelling approaches and techniques. It provides a comprehensive introduction to scientific models and shows how models are constructed and used in modern science. It also addresses the approach to, and the culture surrounding modelling in different scientific disciplines. It serves as an inspiration for model building and also facilitates interdisciplinary collaborations by showing how models are used in different scientific fields. The book is aimed primarily at students in the sciences and engineering, as well as students at teacher training colleges but will also appeal to interested readers wanting to get an overview of scientific modelling in general and different modelling approaches in particular.
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| 5. |
- Gerlee, Philip, 1980, et al.
(författare)
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Scientific Models
- 2016
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Bok (övrigt vetenskapligt/konstnärligt)abstract
- A zebrafish, the hull of a miniature ship, a mathematical equation and a food chain - what do these things have in common? They are examples of models used by scientists to isolate and study particular aspects of the world around us. This book begins by introducing the concept of a scientific model from an intuitive perspective, drawing parallels to mental models and artistic representations. It then recounts the history of modelling from the 16th century up until the present day. The iterative process of model building is described and discussed in the context of complex models with high predictive accuracy versus simpler models that provide more of a conceptual understanding. To illustrate the diversity of opinions within the scientific community, we also present the results of an interview study, in which ten scientists from different disciplines describe their views on modelling and how models feature in their work. Lastly, it includes a number of worked examples that span different modelling approaches and techniques. It provides a comprehensive introduction to scientific models and shows how models are constructed and used in modern science. It also addresses the approach to, and the culture surrounding modelling in different scientific disciplines. It serves as an inspiration for model building and also facilitates interdisciplinary collaborations by showing how models are used in different scientific fields. The book is aimed primarily at students in the sciences and engineering, as well as students at teacher training colleges but will also appeal to interested readers wanting to get an overview of scientific modelling in general and different modelling approaches in particular.
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| 6. |
- Mamontov, Eugen, 1955
(författare)
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Ordinary differential equation system for population of individuals and the corresponding probabilistic model
- 2008
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Ingår i: Mathl. Computer Modelling. - : Elsevier BV. - 0895-7177.
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Tidskriftsartikel (refereegranskat)abstract
- The key model for particle populations in statistical mechanics is the Bogolyubov–Born– Green–Kirkwood–Yvon (BBGKY) equation chain. It is derived mainly from the Hamilton ordinary differential equation (ODE) system for the vectors of the particle states in the particle position-momentum phase space. Many problems beyond physics or chemistry, for instance, in the living-matter sciences (biology, medicine, ecology, and scoiology) make it necessary to extend the notion of a particle to an individual, or active particle. This challenge is met by the generalized kinetic theory. It implements the extension by extending the phase space from the space of the position-momentum vectors to more rich spaces formed by the state vectors with the entries which need not be limited to the entries of the position and momentum: they include other scalar variables (e.g., those associated with modelling homeorhesis or other features inherent to the individuals). One can assume that the dynamics of the state vector in the extended space, i.e. the states of the individuals (rather than common particles) is also described by an ODE system. The latter, however, need not be the Hamilton one. The question is how one can derive the analogue of the BBGKY paradigm for the new settings. The present work proposes an answer to this question. It applies a very limited number of carefully selected tools of probability theory and common statistical mechanics. It in particular uses the well-known feature that the maximum number of the individuals which can mutually interact simultaneously is bounded by a fixed value of a few units. The present approach results in the finite system of equations for the reduced many-individual distribution functions thereby eliminating the so-called closure problem inevitable in the BBGKY theory. The thermodynamic-limit assumption is not needed either. The system includes consistently derived terms of all of the basic types known in kinetic theory, in particular, both the “mean-field” and scattering-integral terms, and admits the kinetic equation of the form allowing a direct chemical-reaction reading. The present approach can deal with Hamilton’s equation systems which are nonmonogenic and not treated in statistical mechanics. The proposed modelling suggests the basis of the generalized kinetic theory and may serve as the stochastic mechanics of population of individuals.
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| 7. |
- Jiao, Yang, 1985, et al.
(författare)
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Signatures of van der Waals binding: A coupling-constant scaling analysis
- 2018
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Ingår i: Physical Review B. - 2469-9969 .- 2469-9950. ; 97:8
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Tidskriftsartikel (refereegranskat)abstract
- The van der Waals (vdW) density functional (vdW-DF) method [Rep. Prog. Phys. 78, 066501 (2015)RPPHAG0034-488510.1088/0034-4885/78/6/066501] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation holes. This is done in a nonlocal-correlation energy term Ecnl, which permits density functional theory calculation in the Kohn-Sham scheme. However, to map the nature of vdW forces in a fully interacting materials system, it is necessary to also account for associated kinetic-correlation energy effects. Here, we present a coupling-constant scaling analysis, which permits us to compute the kinetic-correlation energy Tcnl that is specific to the vdW-DF account of nonlocal correlations. We thus provide a more complete spatially resolved analysis of the electrodynamical-coupling nature of nonlocal-correlation binding, including vdW attraction, in both covalently and noncovalently bonded systems. We find that kinetic-correlation energy effects play a significant role in the account of vdW or dispersion interactions among molecules. Furthermore, our mapping shows that the total nonlocal-correlation binding is concentrated to pockets in the sparse electron distribution located between the material fragments.
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| 9. |
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| 10. |
- Baggioli, Matteo, et al.
(författare)
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Holographic plasmon relaxation with and without broken translations
- 2019
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Ingår i: Journal of High Energy Physics (JHEP). - : SPRINGER. - 1126-6708 .- 1029-8479. ; :9
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Tidskriftsartikel (refereegranskat)abstract
- We study the dynamics and the relaxation of bulk plasmons in strongly coupled and quantum critical systems using the holographic framework. We analyze the dispersion relation of the plasmonic modes in detail for an illustrative class of holographic bottom-up models. Comparing to a simple hydrodynamic formula, we entangle the complicated interplay between the three least damped modes and shed light on the underlying physical processes. Such as the dependence of the plasma frequency and the effective relaxation time in terms of the electromagnetic coupling, the charge and the temperature of the system. Introducing momentum dissipation, we then identify its additional contribution to the damping. Finally, we consider the spontaneous symmetry breaking (SSB) of translational invariance. Upon dialing the strength of the SSB, we observe an increase of the longitudinal sound speed controlled by the elastic moduli and a decrease in the plasma frequency of the gapped plasmon. We comment on the condensed matter interpretation of this mechanism.
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