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Author: Wei Lin
Publisher:
ISBN: 9781321059878
Category :
Languages : en
Pages : 202
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Book Description
Aerosols are tiny particles suspended in the atmosphere, which can directly be generated by biogenic and anthropogenic processes or be formed through nucleation of gas-phase species. Aerosols influence the chemical composition of the atmosphere, and have both direct and indirect effects on the Earth's radiative balance. These processes have major implications for climate, ecosystems, and public health. In this dissertation, we first discuss computational studies aimed at providing fundamental insights into the molecular mechanisms of aerosol nucleation through the characterization of structural, thermodynamic, and spectroscopic properties of important nucleation species, with a particular focus on HCl(H2O)n and HSO4−(HO2C(CH2)2CO2H)n binary systems. We then describe the development and application of molecular models for characterizing proton transfer and transport in water and ice. In particular, we use computer simulations with our improved multistate empirical valence bond models to characterize the mechanisms responsible for proton mobility in ice Ih as well as on the surface of both ice Ih and amorphous ice. Based on our simulation results, we thus develop a unified picture of proton transfer and transport in and on ice. The last part of this dissertation focuses on the properties of sea spray particles, which represent one of the most important components of biogenic aerosols. Field measurements have demonstrated that sea-spray particles contain a large fraction of organic material, which correlates with the extent of biological activity at the surface microlayer of the ocean. In this context, we perform molecular dynamics simulations to characterize the properties of model sea-spray aerosol surfaces. Specifically, we study the phase behavior and structural properties of three Langmuir monolayers (palmitic acid, dipalmitoyl phosphatidic acid, and Lipid-A) at the air/water interface. Through a detailed analysis of the molecular dynamics trajectories, direct connections between order/disorder transitions of the Langmuir monolayers and water structure/dynamics are determined as a function of surface pressure and structural complexity of the monolayers. Our results provide key molecular-level insights into the physical behavior of organic material at aqueous interfaces which can help understand the reactivity and nucleation properties of sea-spray aerosols.
Author: Wei Lin
Publisher:
ISBN: 9781321059878
Category :
Languages : en
Pages : 202
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Book Description
Aerosols are tiny particles suspended in the atmosphere, which can directly be generated by biogenic and anthropogenic processes or be formed through nucleation of gas-phase species. Aerosols influence the chemical composition of the atmosphere, and have both direct and indirect effects on the Earth's radiative balance. These processes have major implications for climate, ecosystems, and public health. In this dissertation, we first discuss computational studies aimed at providing fundamental insights into the molecular mechanisms of aerosol nucleation through the characterization of structural, thermodynamic, and spectroscopic properties of important nucleation species, with a particular focus on HCl(H2O)n and HSO4−(HO2C(CH2)2CO2H)n binary systems. We then describe the development and application of molecular models for characterizing proton transfer and transport in water and ice. In particular, we use computer simulations with our improved multistate empirical valence bond models to characterize the mechanisms responsible for proton mobility in ice Ih as well as on the surface of both ice Ih and amorphous ice. Based on our simulation results, we thus develop a unified picture of proton transfer and transport in and on ice. The last part of this dissertation focuses on the properties of sea spray particles, which represent one of the most important components of biogenic aerosols. Field measurements have demonstrated that sea-spray particles contain a large fraction of organic material, which correlates with the extent of biological activity at the surface microlayer of the ocean. In this context, we perform molecular dynamics simulations to characterize the properties of model sea-spray aerosol surfaces. Specifically, we study the phase behavior and structural properties of three Langmuir monolayers (palmitic acid, dipalmitoyl phosphatidic acid, and Lipid-A) at the air/water interface. Through a detailed analysis of the molecular dynamics trajectories, direct connections between order/disorder transitions of the Langmuir monolayers and water structure/dynamics are determined as a function of surface pressure and structural complexity of the monolayers. Our results provide key molecular-level insights into the physical behavior of organic material at aqueous interfaces which can help understand the reactivity and nucleation properties of sea-spray aerosols.
Author: Josip Lovrić
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
In this thesis numerical methods are used to study the properties, described at the molecular level, of organic aerosols, especially marine aerosols, and their interaction with species in the atmosphere. The organisation of the organic matter in these aerosols plays a key role for their optical, chemical properties, and their ability to act as a cloud condensation nuclei.The first part reviews atmospheric context and the methods (classical molecular dynamics and hybrid quantum/classical approaches) used in this thesis. Then applications to three cases are detailed.Firstly, the organization, more particularly the orientation, of palmitic acid molecules adsorbed on a salt (NaCl) surface as a function of the fatty acid coverage and temperature has been studied using classical molecular dynamics (Gromacs package). The impact of the humidity on the structuration of this organic coating has been described in details, showing the existence of structured fatty acid island-like monolayers on NaCl surface.In a second study, the reactivity of NO2 with these heterogeneous marine aerosols has been investigated by a hybrid quantum/classical method (CP2K package), with taking into account the effect of the humidity.The last study is a classical molecular dynamics of n-butanol crystal, water accommodation at these surfaces and simulation of water jet collision with n-butanol surface. These simulations, complementary to experiments, were performed to better understand the fundamental role of the water-organic matter interaction on the properties of the aerosols and clouds.
Author: Guy P. Brasseur
Publisher: Cambridge University Press
ISBN: 1108210953
Category : Science
Languages : en
Pages : 631
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Book Description
Mathematical modeling of atmospheric composition is a formidable scientific and computational challenge. This comprehensive presentation of the modeling methods used in atmospheric chemistry focuses on both theory and practice, from the fundamental principles behind models, through to their applications in interpreting observations. An encyclopaedic coverage of methods used in atmospheric modeling, including their advantages and disadvantages, makes this a one-stop resource with a large scope. Particular emphasis is given to the mathematical formulation of chemical, radiative, and aerosol processes; advection and turbulent transport; emission and deposition processes; as well as major chapters on model evaluation and inverse modeling. The modeling of atmospheric chemistry is an intrinsically interdisciplinary endeavour, bringing together meteorology, radiative transfer, physical chemistry and biogeochemistry, making the book of value to a broad readership. Introductory chapters and a review of the relevant mathematics make this book instantly accessible to graduate students and researchers in the atmospheric sciences.
Author: Kalliat T Valsaraj
Publisher: American Chemical Society
ISBN:
Category : Science
Languages : en
Pages : 220
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Book Description
This book describes the characteristics of atmospheric aerosols, the chemistry of aerosols, and the interplay between aerosol modeling and global climate changes. This book helps to understand nature of aerosols and their role in the atmosphere.
Author: David L. Topping
Publisher: John Wiley & Sons
ISBN: 1119625718
Category : Science
Languages : en
Pages : 372
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Book Description
INTRODUCTION TO AEROSOL MODELLING Introduction to Aerosol Modelling: From Theory to Code An aerosol particle is defined as a solid or liquid particle suspended in a carrier gas. Whilst we often treat scientific challenges in a siloed way, aerosol particles are of interest across many disciplines. For example, atmospheric aerosol particles are key determinants of air quality and climate change. Knowledge of aerosol physics and generation mechanisms is key to efficient fuel delivery and drug delivery to the lungs. Likewise, various manufacturing processes require optimal generation, delivery and removal of aerosol particles in a range of conditions. There is a natural tendency for the aerosol scientist to therefore work at the interface of the traditional academic subjects of physics, chemistry, biology, mathematics and computing. The impacts that aerosol particles have are linked to their evolving chemical and physical characteristics. Likewise, the chemical and physical characteristic of aerosol particles reflect their sources and subsequent processes they have been subject to. Computational models are not only essential for constructing evidence-based understanding of important aerosol processes, but also to predict change and impact. Whilst existing textbooks provide an overview of theoretical frameworks on which aerosol models are based, there is a significant gap in reference material that provide training in translating theory into code. The purpose of this book is to provide readers with exactly that. In following the content provided in this book, you will be able to reproduce models of key processes that can either be used in isolation or brought together to construct a demonstrator 0D box-model of a coupled gaseous-particulate system. You may be reading this book as an undergraduate, postgraduate, seasoned researcher in the private/public sector or as someone who wishes to better understand the pathways to aerosol model development. Wherever you position yourself, it is hoped that the tools you will learn through this book will provide you with the basis to develop your own platforms and to ensure the next generation of aerosol modellers are equipped with foundational skills to address future challenges in aerosol science.
Author: Abigail Catherine Dommer
Publisher:
ISBN:
Category :
Languages : en
Pages : 266
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Book Description
Aerosols are solid or liquid particles suspended in the air that can have far-reaching impacts on climate and human health. Aerosols impact climate through their radiative properties and their ability to seed cloud droplets or ice crystals. They also provide surfaces at which heterogeneous multiphase reactions can occur and serve as sinks for atmospheric sulfur, carbon and nitrogen. From a human health perspective, the physical and chemical properties of aerosols including their size, shape, and composition, can impact their transfer and deposition into the lungs. Smaller particles in particular can contain pollutants and pathogens and are able to travel deeper into the bronchioles to trigger irritation and infection. This body of work applies molecular dynamics simulations to understand aerosol systems, investigating their morphologies, impacts on climate, and ultimately their role in transporting the airborne SARS-CoV-2 virus. Molecular simulation and analysis methods are integrated with experiment to first probe surfactant interfaces with varying levels of chemical complexity, then to explore whole aerosol dynamics and phase within the context of understanding impacts of sea spray aerosols (SSA) on climate. This work shows that 1) surfactant charge modulates the surface activity of Burkholderia cepacia lipase at lipid monolayer interfaces; 2) calcium enhances polysaccharide adsorption to fatty acid monolayers; and 3) divalent cations induce morphological changes in LPS-containing aerosols, hindering the reactive uptake of atmospheric nitric acid. This dissertation also describes methods for building large-scale, intact SSA models with full chemical complexity and shows how organic components distribute throughout the aerosol, suggesting that SSA may adopt microemulsion-like morphologies. Finally, a workflow is developed to build ultra-large systems for the study of airborne disease, demonstrating the successful construction and simulation of 1) the SARS-CoV-2 wild type envelope, and 2) a billion-atom respiratory aerosol containing the full breadth of chemical complexity, including the first all-atom model of the Delta SARS-CoV-2 envelope and never-before-modeled pulmonary mucins. The latter project presents the first atomic-level views of the SARS-CoV-2 virus within a respiratory aerosol and represents a novel approach to investigating the infection mechanisms of airborne pathogens.
Author: G. M. Hidy
Publisher: Elsevier
ISBN: 1483146170
Category : Science
Languages : en
Pages : 166
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Book Description
Topics in Current Aerosol Research deals with the fundamental aspects of aerosol science, with emphasis on experiment and theory describing highly dispersed aerosols (HDAs) as well as the dynamics of charged suspensions. Topics covered range from the basic properties of HDAs to their formation and methods of generation; sources of electric charges; interactions between fluid and aerosol particles; and one-dimensional motion of charged cloud of particles. This volume is comprised of 13 chapters and begins with an introduction to the basic properties of HDAs, followed by a discussion on the formation of condensation HDAs. Some of the methods of generation of HDAs are considered, including atomization, physical condensation of vapor, and chemical reactions in the gas phase are considered. A ""transport"" model for electrically charged aerosols is described. Subsequent chapters explore methods of investigation of HDAs in suspended state and based on particle precipitation; transfer processes in HDAs, including mass transfer, charge transfer, momentum transfer, and heat transfer; and charging of particulate matter by collection. This book will be a useful resource for practicing scientists and graduate students in such widely diverse fields as physics, physical chemistry, meteorology, geophysics, astronomy, chemical engineering, mechanical engineering, aerospace engineering, environmental sciences, and medicine.
Author: Ruth Signorell
Publisher: CRC Press
ISBN: 142008562X
Category : Nature
Languages : en
Pages : 513
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Book Description
Helping you better understand the processes, instruments, and methods of aerosol spectroscopy, Fundamentals and Applications in Aerosol Spectroscopy provides an overview of the state of the art in this rapidly developing field. It covers fundamental aspects of aerosol spectroscopy, applications to atmospherically and astronomically relevant problem
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 348
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Book Description
Author: Ian Colbeck
Publisher: John Wiley & Sons
ISBN: 1118675355
Category : Science
Languages : en
Pages : 522
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Book Description
AEROSOL SCIENCE TECHNOLOGY AND APPLICATIONS Aerosols influence many areas of our daily life. They are at the core of environmental problems such as global warming, photochemical smog and poor air quality. They can also have diverse effects on human health, where exposure occurs in both outdoor and indoor environments. However, aerosols can have beneficial effects too; the delivery of drugs to the lungs, the delivery of fuels for combustion and the production of nanomaterials all rely on aerosols. Advances in particle measurement technologies have made it possible to take advantage of rapid changes in both particle size and concentration. Likewise, aerosols can now be produced in a controlled fashion. Reviewing many technological applications together with the current scientific status of aerosol modelling and measurements, this book includes: Satellite aerosol remote sensing The effects of aerosols on climate change Air pollution and health Pharmaceutical aerosols and pulmonary drug delivery Bioaerosols and hospital infections Particle emissions from vehicles The safety of emerging nanomaterials Radioactive aerosols: tracers of atmospheric processes With the importance of this topic brought to the public's attention after the eruption of the Icelandic volcano Eyjafjallajökull, this book provides a timely, concise and accessible overview of the many facets of aerosol science.
