Modeling Global Water Use for the 21St Century: the Water Futures and Solutions (Wfas) Initiative and Its Approaches
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Vibrational Spectra of Light and Heavy Water with Application to Neutron Cross Section Calculations J
CORE Metadata, citation and similar papers at core.ac.uk Provided by CONICET Digital Vibrational spectra of light and heavy water with application to neutron cross section calculations J. I. Marquez Damian, D. C. Malaspina, and J. R. Granada Citation: J. Chem. Phys. 139, 024504 (2013); doi: 10.1063/1.4812828 View online: http://dx.doi.org/10.1063/1.4812828 View Table of Contents: http://jcp.aip.org/resource/1/JCPSA6/v139/i2 Published by the AIP Publishing LLC. Additional information on J. Chem. Phys. Journal Homepage: http://jcp.aip.org/ Journal Information: http://jcp.aip.org/about/about_the_journal Top downloads: http://jcp.aip.org/features/most_downloaded Information for Authors: http://jcp.aip.org/authors Downloaded 11 Jul 2013 to 200.0.233.52. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jcp.aip.org/about/rights_and_permissions THE JOURNAL OF CHEMICAL PHYSICS 139, 024504 (2013) Vibrational spectra of light and heavy water with application to neutron cross section calculations J. I. Marquez Damian,1,a) D. C. Malaspina,2 and J. R. Granada1,b) 1Neutron Physics Department and Instituto Balseiro, Centro Atómico Bariloche, CNEA, Argentina 2Department of Biomedical Engineering and Chemistry of Life Processes Institute, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, USA (Received 4 June 2013; accepted 19 June 2013; published online 11 July 2013) The design of nuclear reactors and neutron moderators require a good representation of the interac- tion of low energy (E < 1 eV) neutrons with hydrogen and deuterium containing materials. These models are based on the dynamics of the material, represented by its vibrational spectrum. -
The Incredible Lightness of Water Vapor
1 The Incredible Lightness of Water Vapor ∗ 2 Da Yang and Seth Seidel 3 University of California, Davis 4 Lawrence Berkeley National Laboratory, Berkeley ∗ 5 Corresponding author address: Da Yang, 253 Hoagland Hall, Davis, CA 95616. 6 E-mail: [email protected] Generated using v4.3.2 of the AMS LATEX template 1 ABSTRACT 7 The molar mass of water vapor is significantly less than that of dry air. This 8 makes a moist parcel lighter than a dry parcel of the same temperature and 9 pressure. This effect is referred to as the vapor buoyancy effect and has of- 10 ten been overlooked in climate studies. We propose that this effect increases 11 Earth’s outgoing longwave radiation (OLR) and stabilizes Earth’s climate. 12 We illustrate this mechanism in an idealized tropical atmosphere, where there 13 is no horizontal buoyancy gradient in the free troposphere. To maintain the 14 uniform buoyancy distribution, temperature increases toward dry atmosphere 15 columns to compensate reduction of vapor buoyancy. The temperature differ- 16 ence between moist and dry columns would increase with climate warming 17 due to increasing atmospheric water vapor, leading to enhanced OLR and 18 thereby stabilizing Earth’s climate. We estimate that this feedback strength 2 19 is about O(0.2 W/m /K), which compares with cloud feedbacks and surface 20 albedo feedbacks in current climate. 2 21 1. Introduction 22 How fast would Earth’s climate respond to increasing CO2 (Manabe and Wetherald 1975; Flato 23 et al. 2013; Collins et al. 2013)? Why is tropical climate more stable than extratropical climate 24 (Holland and Bitz 2003; Polyakov et al. -
Computational Investigation of Surface Freezing in a Molecular Model Of
Computational investigation of surface freezing in a molecular model of water Amir Haji-Akbari ( )a,1 and Pablo G. Debenedettia,2 aDepartment of Chemical and Biological Engineering, Princeton University, Princeton, NJ 08544 Contributed by Pablo G. Debenedetti, February 17, 2017 (sent for review December 21, 2016; reviewed by Christoph Dellago and Angelos Michaelides) Water freezes in a wide variety of low-temperature environ- is therefore one of the major open challenges of atmospheric ments, from meteors and atmospheric clouds to soil and bio- sciences. logical cells. In nature, ice usually nucleates at or near inter- One major difficulty in constructing such predictive frame- faces, because homogenous nucleation in the bulk can only be works is the inability to determine the proper scaling of observed at deep supercoolings. Although the effect of proximal volumetric nucleation rates with the size of microdroplets and surfaces on freezing has been extensively studied, major gaps in nanodroplets that constitute clouds. This is practically impor- understanding remain regarding freezing near vapor–liquid inter- tant because atmospheric clouds are composed of droplets of faces, with earlier experimental studies being mostly inconclu- different sizes. This scaling is determined by whether freezing is sive. The question of how a vapor–liquid interface affects freez- enhanced or suppressed near vapor–liquid interfaces. If freezing ing in its vicinity is therefore still a major open question in ice is suppressed at a free interface, the effective volumetric nucle- physics. Here, we address this question computationally by using ation rate will be independent of r, the droplet radius, and bulk the forward-flux sampling algorithm to compute the nucleation freezing will be dominant at all sizes. -
Case Study: Water and Ice
Case Study: Water and Ice Timothy A. Isgro, Marcos Sotomayor, and Eduardo Cruz-Chu 1 The Universal Solvent Water is essential for sustaining life on Earth. Almost 75% of the Earth’s surface is covered by it. It composes roughly 70% of the human body by mass [1]. It is the medium associated with nearly all microscopic life pro- cesses. Much of the reason that water can sustain life is due to its unique properties. Among the most essential and extreme properties of water is its capabil- ity to absorb large amounts of heat. The heat capacity of water, which is the highest for compounds of its type in the liquid state, measures the amount of heat which needs to be added to water to change its temperature by a given amount. Water, thus, is able to effectively maintain its temperature even 1 when disturbed by great amounts of heat. This property serves to main- tain ocean temperatures, as well as the atmospheric temperature around the oceans. For example, when the sun rises in the morning and a large amount of heat strikes the surface of the Earth, the vast majority of it is absorbed by the ocean. The ocean water, however, does not exhibit a drastic increase in temperature that could make it inhospitable to life. In constrast, when the sun sets in the evening and that heat is taken away, the oceans do not become too cold to harbor life. Water also has high latent heats of vapor- ization and melting, which measure the amount of heat needed to change a certain amount of liquid water to vapor and ice to liquid, respectively. -
Hydrated Sulfate Clusters SO4^2
Article Cite This: J. Phys. Chem. B 2019, 123, 4065−4069 pubs.acs.org/JPCB 2− n − Hydrated Sulfate Clusters SO4 (H2O)n ( =1 40): Charge Distribution Through Solvation Shells and Stabilization Maksim Kulichenko,† Nikita Fedik,† Konstantin V. Bozhenko,‡,§ and Alexander I. Boldyrev*,† † Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322-0300, United States ‡ Department of Physical and Colloid Chemistry, Peoples’ Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St, Moscow 117198, Russian Federation § Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka 142432, Moscow Region, Russian Federation *S Supporting Information 2− ABSTRACT: Investigations of inorganic anion SO4 interactions with water are crucial 2− for understanding the chemistry of its aqueous solutions. It is known that the isolated SO4 dianion is unstable, and three H2O molecules are required for its stabilization. In the 2− current work, we report our computational study of hydrated sulfate clusters SO4 (H2O)n (n =1−40) in order to understand the nature of stabilization of this important anion by fi 2− water molecules. We showed that the most signi cant charge transfer from dianion SO4 ≤ 2− to H2O takes place at a number of H2O molecules n 7. The SO4 directly donates its charge only to the first solvation shell and surprisingly, a small amount of electron density of 0.15|e| is enough to be transferred in order to stabilize the dianion. Upon further addition of ff ≤ H2O molecules, we found that the cage e ect played an essential role at n 12, where the fi 2− | | rst solvation shell closes. -
(Frankfurt Hydrology Paper;
18 Global irrigation in the 20th century: Extension of the WaterGAP Global Irrigation Model (GIM) with the spatially explicit Historical Irrigation Data set (HID) Felix Theodor PORTMANN 2017 Frankfurt Hydrology Paper Frankfurt Hydrology Papers: 01 A Digital Global Map of Irrigated Areas - An Update for Asia 02 Global-Scale Modeling of Nitrogen Balances at the Soil Surface 03 Global-Scale Estimation of Diffuse Groundwater Recharge 04 A Digital Global Map of Artificially Drained Agricultural Areas 05 Irrigation in Africa, Europe and Latin America - Update of the Digital Global Map of Irrigation Areas to Version 4 06 Global data set of monthly growing areas of 26 irrigated crops 07 The Global Crop Water Model (GCWM): Documentation and first results for irrigated crops 08 Towards mapping the extent of irrigation in the last century: time series of irrigated area per country 09 Global estimation of monthly irrigated and rainfed crop areas on a 5 arc-minute grid 10 Entwicklung der transdisziplinären Methode „Akteursbasierte Modellierung“ und ihre Anwendung im Problemfeld der mobilen, organischen Fremdstoffe 11 Expert-based Bayesian Network modeling for environmental management 12 Anthropogenic river flow alterations and their impacts on freshwater ecosystems in China 13 Design, implementation and evaluation of a participatory strategy development – A regional case study in the problem field of renewable electricity generation 14 Global-scale modelling and quantification of indicators for assessing transboundary aquifers. A contribution to the -
Model-Based Scenarios of Mediterranean Droughts M
Model-based scenarios of Mediterranean droughts M. Weiß, M. Flörke, L. Menzel, J. Alcamo To cite this version: M. Weiß, M. Flörke, L. Menzel, J. Alcamo. Model-based scenarios of Mediterranean droughts. Ad- vances in Geosciences, European Geosciences Union, 2007, 12, pp.145-151. hal-00297036 HAL Id: hal-00297036 https://hal.archives-ouvertes.fr/hal-00297036 Submitted on 2 Nov 2007 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. Adv. Geosci., 12, 145–151, 2007 www.adv-geosci.net/12/145/2007/ Advances in © Author(s) 2007. This work is licensed Geosciences under a Creative Commons License. Model-based scenarios of Mediterranean droughts M. Weiß, M. Florke,¨ L. Menzel, and J. Alcamo Center for Environmental Systems Research, University of Kassel, Kurt-Wolters-Str. 3, 34109 Kassel, Germany Received: 1 March 2007 – Revised: 5 June 2007 – Accepted: 21 October 2007 – Published: 2 November 2007 Abstract. This study examines the change in current 100- 2 Purpose of the study year hydrological drought frequencies in the Mediterranean in comparison to the 2070s as simulated by the global model This study will, explicitly for the Mediterranean Region, ex- WaterGAP. -
Global Economic and Food Security Impacts of Demand-Driven Water Scarcity
Global economic and food security impacts of demand-driven water scarcity Victor Nechifor1 UCL Institute for Sustainable Resources Abstract Global freshwater demand will likely continue its expansion under current expectations of economic and population growth. Withdrawals in regions which are already water-scarce will impose further pressure on the renewable water resource base threatening the long-term availability of freshwater across the many economic activities dependent on this resource for various functions. This paper assesses the economy-wide implications of demand-driven water scarcity under the “middle-of-the- road” SSP2 pathway by considering the trade-offs between the macroeconomic and food security impacts. The study employs the RESCU-Water CGE model comprising an advanced level of detail regarding water uses across economic activities and which allows for a sector-specific endogenous adaptation to water scarcity. A sustainable withdrawal threshold is imposed in regions with extended river-basin overexploitation (India, South Asia, Middle East and Northern Africa) whilst different water management options are considered through four alternative allocation methods across users. The scale of macroeconomic effects is dependent on the relative size of sectors with low-water productivity, the size of water uses in these sectors, and the flexibility of important water users to substitute away from water inputs in conditions of scarcity. The largest negative GDP deviations are obtained in scenarios with limited mobility to re-allocate water across users. A significant alleviation is obtained when demand patterns are shifted based on differences in water productivity, however, with a significant imposition on food security prospects. Key words: Computable General Equilibrium, Freshwater withdrawals, Water scarcity, Food security, Economy-wide impacts, Virtual water JEL Classification: D58, Q15, Q17, Q18, Q25, Q56 1 Corresponding author. -
Use of Models for Water Resources Management, Planning, and Policy
Use of Models for Water Resources Management, Planning, and Policy August 1982 NTIS order #PB83-103655 Library of Congress Catalog Card Number 82-600556 For sale by the Superintendent of Documents, U.S. Government Printing Office, Washington, D.C. 20402 Foreword. The Nation'. water resource policies, affect many problem. in the ~$tates today-food production, energy, regional economic development, enviro:,"qual ity, and even our international balance of trade. As the country grows, and ~. ,. _"'I water supplies diminish, it becomes increasingly important to manage existing sup~th the greatest possible efficiency. In re~ent years, successfull11anagement andplanniag of water resources has increasingly been based on the results ,of mathematical~~.: ~~; Leaving aside the mystique of computers and ~pl~_ mathe~atics, mltematical models are simply tools used for understaIJ.ding w~~f~8odIc. and ",at~ re_e man agement activities. This part of water resource manaFm.~~ii thou~ not as apparent as dams and reservoirs or pipes and sewers, is a vital cOlripcmetif inIDetltiJ;lg tlriW'l ation' s water resource needs. Sophisticated analysis, through the ute of models, can improve our understanding of water resources and wat~r resource activities, and helpprev~ wasting both water and money. - This assessment of water resource models is therefore 'DOt an assessment Of_'$tical equations or computers, but of the Nation's ability t~ Use models to more e.·' tly and effectively analyze and solve our water resource prob~,m.. :, I •. ~rn-.' .. :", ',.,e ~ a:'~e, ssment :',.,' •.,:. rs not only the usefulness of the technology-the models-but _ability of Feder -,.,.' State water resource agencies to apply these analytic too1a ~~ly .... -
Ice–Water Interfacial Free Energy for the TIP4P, TIP4P/2005, TIP4P/Ice
Article pubs.acs.org/JPCC Ice−Water Interfacial Free Energy for the TIP4P, TIP4P/2005, TIP4P/ Ice, and mW Models As Obtained from the Mold Integration Technique Jorge R. Espinosa, Carlos Vega, and Eduardo Sanz* Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain ABSTRACT: The freezing of water is greatly influenced by the ice−water interfacial free energy. Yet, no consistent experimental measures of this thermodynamic parameter can be found. In this work we provide estimates for the ice Ih− water interfacial free energy at the normal melting temperature for different crystal planes (basal, primary prismatic, and secondary prismatic) using some widely used water models: TIP4P, TIP4P/2005, TIP4P/Ice, and mW. To compute the interfacial free energy, we use the mold integration method. It consists in calculating the work needed to induce the formation of a crystal slab in the fluid at coexistence conditions with the aid of a mold of potential energy wells whose structure is that of the crystal plane under study. The basal plane has the lowest interfacial free energy in all models of the TIP4P family. For the mW model we could not resolve differences in interfacial free energy between different orientations. The interfacial free energies averaged over all crystal orientations we obtain are 27.2(8), 28.9(8), 29.8(8), and 34.9(8) mJ/m2 for the TIP4P, TIP4P/2005, TIP4P/Ice, and mW models, respectively. The averaged interfacial free energy increases with both the melting temperature and melting enthalpy of the model. Moreover, we compute the interfacial free energy for several crystal orientation of ice Ic using the TIP4P/Ice model and obtain within the accuracy of our calculations the same orientationally averaged interfacial free energy as that of ice Ih. -
A Global Hydrological Model for Deriving Water Availability Indicators: Model Tuning and Validation
Journal of Hydrology 270 (2003) 105–134 www.elsevier.com/locate/jhydrol A global hydrological model for deriving water availability indicators: model tuning and validation Petra Do¨ll*, Frank Kaspar, Bernhard Lehner Center for Environmental Systems Research, University of Kassel, D-34109 Kassel, Germany Received 4 December 2001; revised 13 August 2002; accepted 30 August 2002 Abstract Freshwater availability has been recognized as a global issue, and its consistent quantification not only in individual river basins but also at the global scale is required to support the sustainable use of water. The WaterGAP Global Hydrology Model WGHM, which is a submodel of the global water use and availability model WaterGAP 2, computes surface runoff, groundwater recharge and river discharge at a spatial resolution of 0.58. WGHM is based on the best global data sets currently available, and simulates the reduction of river discharge by human water consumption. In order to obtain a reliable estimate of water availability, it is tuned against observed discharge at 724 gauging stations, which represent 50% of the global land area and 70% of the actively discharging area. For 50% of these stations, the tuning of one model parameter was sufficient to achieve that simulated and observed long-term average discharges agree within 1%. For the rest, however, additional corrections had to be applied to the simulated runoff and discharge values. WGHM not only computes the long-term average water resources of a country or a drainage basin but also water availability indicators that take into account the interannual and seasonal variability of runoff and discharge. -
Signature Properties of Water: Their Molecular Electronic Origins
Signature properties of water: Their molecular electronic origins Vlad P. Sokhana,1, Andrew P. Jonesb, Flaviu S. Cipciganb, Jason Craina,b, and Glenn J. Martynab,c aNational Physical Laboratory, Teddington, Middlesex TW11 0LW, United Kingdom; bSchool of Physics and Astronomy, The University of Edinburgh, Edinburgh EH9 3JZ, United Kingdom; and cIBM Thomas J. Watson Research Center, Yorktown Heights, NY 10598 Edited by Paul Madden, University of Oxford, Oxford, United Kingdom, and accepted by the Editorial Board March 31, 2015 (received for review October 1, 2014) Water challenges our fundamental understanding of emergent combination of multiscale descriptions and statistical sampling have materials properties from a molecular perspective. It exhibits a led to insights into physical phenomena across biology, chemistry, uniquely rich phenomenology including dramatic variations in physics, materials science, and engineering (14). Significant progress behavior over the wide temperature range of the liquid into water’s now requires novel predictive models with reduced empirical input crystalline phases and amorphous states. We show that many-body that are rich enough to embody the essential physics of emergent responses arising from water’s electronic structure are essential mech- systems and yet simple enough to retain intuitive features (14). anisms harnessed by the molecule to encode for the distinguishing Typically, atomistic models of materials are derived from a features of its condensed states. We treat the complete set of these common strategy. Interactions are described via a fixed functional many-body responses nonperturbatively within a coarse-grained elec- form with long-range terms taken from low orders of perturbation tronic structure derived exclusively from single-molecule properties.