The Pacific Southwest analytical summary report on water & land resources : based on framework studies of four regions /

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Water quality screening model framework for estuaries : preliminary application to Long Island Sound

Mode of access: Internet.

Bridging large and small scales of water models using hybrid Molecular Dynamics/Fluctuating Hydrodynamics framework

This thesis presents a two-dimensional water model investigation and development of a multiscale method for the modelling of large systems, such as virus in water or peptide immersed in the solvent. We have implemented a two-dimensional ‘Mercedes Benz’ (MB) or BN2D water model using Molecular Dynamics. We have studied its dynamical and structural properties dependence on the model’s parameters. For the first time we derived formulas to calculate thermodynamic properties of the MB model in the microcanonical (NVE) ensemble. We also derived equations of motion in the isothermal–isobaric (NPT) ensemble. We have analysed the rotational degree of freedom of the model in both ensembles. We have developed and implemented a self-consistent multiscale method, which is able to communicate micro- and macro- scales. This multiscale method assumes, that matter consists of the two phases. One phase is related to micro- and the other to macroscale. We simulate the macro scale using Landau Lifshitz-Fluctuating Hydrodynamics, while we describe the microscale using Molecular Dynamics. We have demonstrated that the communication between the disparate scales is possible without introduction of fictitious interface or approximations which reduce the accuracy of the information exchange between the scales. We have investigated control parameters, which were introduced to control the contribution of each phases to the matter behaviour. We have shown, that microscales inherit dynamical properties of the macroscales and vice versa, depending on the concentration of each phase. We have shown, that Radial Distribution Function is not altered and velocity autocorrelation functions are gradually transformed, from Molecular Dynamics to Fluctuating Hydrodynamics description, when phase balance is changed. In this work we test our multiscale method for the liquid argon, BN2D and SPC/E water models. For the SPC/E water model we investigate microscale fluctuations which are computed using advanced mapping technique of the small scales to the large scales, which was developed by Voulgarakisand et. al.

Urban water sustainability: framework and application

Urban areas such as megacities (those with populations greater than 10 million) are hotspots of global water use and thus face intense water management challenges. Urban areas are influenced by local interactions between human and natural systems and interact with distant systems through flows of water, food, energy, people, information, and capital. However, analyses of water sustainability and the management of water flows in urban areas are often fragmented. There is a strong need to apply integrated frameworks to systematically analyze urban water dynamics and factors that influence these dynamics. We apply the framework of telecoupling (socioeconomic and environmental interactions over distances) to analyze urban water issues, using Beijing as a demonstration megacity. Beijing exemplifies the global water sustainability challenge for urban settings. Like many other cities, Beijing has experienced drastic reductions in quantity and quality of both surface water and groundwater over the past several decades; it relies on the import of real and virtual water from sending systems to meet its demand for clean water, and releases polluted water to other systems (spillover systems). The integrative framework we present demonstrates the importance of considering socioeconomic and environmental interactions across telecoupled human and natural systems, which include not only Beijing (the water-receiving system) but also water-sending systems and spillover systems. This framework helps integrate important components of local and distant human–nature interactions and incorporates a wide range of local couplings and telecouplings that affect water dynamics, which in turn generate significant socioeconomic and environmental consequences, including feedback effects. The application of the framework to Beijing reveals many research gaps and management needs. We also provide a foundation to apply the telecoupling framework to better understand and manage water sustainability in other cities around the world.