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At least 1,297 records · Page 72

Comparison of Gel Relaxation Times and End-Block Pullout Times in ABA Triblock Copolymer Networks

The gel relaxation times of two different poly[styrene-$b$-(ethylene-alt-propylene)-$b$-styrene] (SEPS) ABA triblock copolymers in squalane at various concentrations has been measured by rheology. These relaxation times were compared with the results of previous time-resolved small-angle neutron scattering (TR-SANS) experiments, which measured chain exchange kinetics in SEP diblock and SEPS triblock micelles in squalane. We report the gels relaxed up to four orders of magnitude faster than expected based on the chain exchange measurements of equivalent diblock polymers. By accounting for two factors—a bias toward shorter end-block lengths in the gel relaxation, and a reduction in the energy barrier to chain pullout caused by the triblock architecture—a model is constructed that reconciles the surprisingly short gel relaxation times with the chain exchange times measured via TR-SANS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO 2 Reduction

The bioinspired incorporation of pendant proton donors into transition metal catalysts is a promising strategy for converting environmentally deleterious CO 2 to higher energy products. However, the mechanism of proton transfer in these systems is poorly understood. Herein, we present a series of cobalt complexes with varying pendant secondary and tertiary amines in the ligand framework with the aim of disentangling the roles of the first and second coordination spheres in CO 2 reduction catalysis. Electrochemical and kinetic studies indicate that the rate of catalysis shows a first-order dependence on acid, CO 2 , and the number of pendant secondary amines, respectively. Density functional theory studies explain the experimentally observed trends and indicate that pendant secondary amines do not directly transfer protons to CO 2 , but instead bind acid molecules from solution. Taken together, these results suggest a mechanism in which noncooperative pendant amines facilitate a hydrogen-bonding network that enables direct proton transfer from acid to the activated CO 2 substrate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Robust training of machine learning interatomic potentials with dimensionality reduction and stratified sampling

Abstract Machine learning interatomic potentials (MLIPs) enable accurate simulations of materials at scales beyond that accessible by ab initio methods and play an increasingly important role in the study and design of materials. However, MLIPs are only as accurate and robust as the data on which they are trained. Here, we present DImensionality-Reduced Encoded Clusters with sTratified (DIRECT) sampling as an approach to select a robust training set of structures from a large and complex configuration space. By applying DIRECT sampling on the Materials Project relaxation trajectories dataset with over one million structures and 89 elements, we develop an improved materials 3-body graph network (M3GNet) universal potential that extrapolates more reliably to unseen structures. We further show that molecular dynamics (MD) simulations with the M3GNet universal potential can be used instead of expensive ab initio MD to rapidly create a large configuration space for target systems. We combined this scheme with DIRECT sampling to develop a reliable moment tensor potential for titanium hydrides without the need for iterative augmentation of training structures. This work paves the way for robust high-throughput development of MLIPs across any compositional complexity.

Qi, Ji (ORCID:0000000158089931)↗

Mota Mapper: A Multi-Objective Topology-Aware Mapper Library

Mota is a library that provides several heuristics for mapping tasks to compute ranks (processes) on a networked computer cluster or supercomputer. It was originally designed for task placement of adaptive mesh refinement codes (AMR). It is multi-objective in the sense that it simultaneously balances (potentially multiple types of) computational load on each rank as well as the communication traffic between the boxes. The heuristics used for mapping include algorithms such as greedy list assignment and space-filling curves, as well as algorithms from graph analysis such as adjacency matrix bandwidth reduction, recursive bisection, and greedy graph placement.

Chan, Cy↗

Technoeconomic Benefits of Film-Forming Amine Products Applied to Steam Surface Condensers

In a conventional Rankine cycle, the majority of power plants employ surface condensers that use pumped cooling water to reject heat from the cycle. In such cases, heat rejection occurs in a shell and tube heat exchanger by film-wise condensation of low-pressure steam on stainless steel, titanium, brass, or copper-nickel tubing. To improve the thermal performance of steam surface condensers, a replenishable film-forming substance (FFS) can be ap-plied to the condenser tubing to promote efficient dropwise condensation. Conventionally, film-forming amine prod-uct (FFAP) coatings protect boiler surfaces from oxidative corrosion, which substantially reduces the operation and maintenance costs. To quantify the technical and economic benefits of FFAP coatings applied to condenser tubing due to the promotion of dropwise condensation, a thermal resistance network model was established. Using a rep-resentative steam surface condenser, the improvements in thermal performance (overall heat transfer coefficient) and process parameters (net plant efficiency, cooling water flowrate, and turbine backpressure) were determined due to the enhancement in the condensation heat transfer coefficient. Experimentally measured condensation heat transfer coefficients for common condenser materials were compared with the modeling results and were found to be within attainable bounds. Lastly, the trend in total heat exchanger cost reduction is generalized to understand the trade-off between reduced surface area for heat rejection and increase in coating application costs for a re-plenishable coating system.

20 FOSSIL-FUELED POWER PLANTS↗

Pushing back the limit of ab-initio quantum transport simulations on hybrid supercomputers, In: SC '15 Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis

The capabilities of CP2K, a density-functional theory package and OMEN, a nano-device simulator, are combined to study transport phenomena from first-principles in unprecedentedly large nanostructures. Based on the Hamiltonian and overlap matrices generated by CP2K for a given system, OMEN solves the Schrödinger equation with open boundary conditions (OBCs) for all possible electron momenta and energies. To accelerate this core operation a robust algorithm called SplitSolve has been developed. It allows to simultaneously treat the OBCs on CPUs and the Schrödinger equation on GPUs, taking advantage of hybrid nodes. Our key achievements on the Cray-XK7 Titan are (i) a reduction in time-to-solution by more than one order of magnitude as compared to standard methods, enabling the simulation of structures with more than 50000 atoms, (ii) a parallel efficiency of 97% when scaling from 756 up to 18564 nodes, and (iii) a sustained performance of 15 DP-PFlop/s.

Computer Science↗

Deciphering the Evolution of Current Distribution in Hybrid Silver Vanadium Oxide / Carbon Monofluoride Cathodes within Lithium Primary Batteries

For batteries to function effectively all active material must be accessible requiring both electron and ion transport to each particle. A common approach to generating the needed conductive network is the addition of carbon to create a composite electrode. An alternative approach is the electrochemically induced formation of conductive reaction products where the electrochemically generated materials are in intimate contact with the active material contributing to effective connection of each active particle. Furthermore, this study probes silver vanadium oxide (Ag 2 V 4 O 11 , SVO), carbon monofluoride (CF x ), and hybrid SVO/CF x electrodes in lithium batteries. Ex situ XRD identifies Ag 0 as a reduction product from SVO and LiF from CF x that can be followed as a function of depth-of-discharge (DOD). Spatially-resolved operando energy dispersive x-ray diffraction reveals that the presence of SVO alleviates reaction heterogeneity in the electrodes which are electron transfer limited in the absence of sufficient Ag 0 . Synchrotron X-ray tomography on discharged cathodes reveals the distribution of silver particles where the particles are more closely spaced near the current collector indicating multiple nucleation sites for their formation. Finally, operando isothermal microcalorimetry is used to determine the heat dissipation of the parent and hybrid battery types. Using material enthalpy potentials, we determine the current distribution between the two active materials for the discharging hybrid cathode adding further insight to the diffraction analysis. Taken together, these results provide a comprehensive understanding of hybrid SVO/CF x cathodes and give guidance on optimal compositions that balance power and energy density considerations.

36 MATERIALS SCIENCE↗

Management of Risk and Uncertainty Through Optimized Co-Operation of Transmission Systems and Microgrids With Responsive Loads (Final Report)

The evolution of the power system to the reliable, efficient and sustainable system of the future will involve development of both demand- and supply-side technology and operations. Ambitious national and state-level goals around the decarbonization of electricity relies on the integration of very high levels of renewable resources, most of which are variable and intermittent. The use of demand response is an ideal approach to counterbalance the intermittency of renewable generation and brings the consumer into the spotlight. Though individual consumers are interconnected at the low-voltage distribution system, these resources are typically modeled as variables at the transmission network level. Demand-side participation cannot be leveraged effectively without explicitly including the distribution system dynamics in the optimization-based wholesale market operations. This project grew from a vision for co-optimized interaction of distribution systems, or microgrids, with the high-voltage transmission system. In this framework, microgrids encompass consumers, distributed renewables and storage. The energy management system of the lower voltage system (distribution or microgrid) can also sell (buy) excess (necessary) energy from the transmission system. Until recently, very little research had been conducted on the co-optimization of these two systems due to computational limitations. However, advances in computational capabilities, and the judicious use of decomposition methods and innovative approximation methods for high-dimension dynamic programming made this goal a viable objective for this project, leading to a fundamental shift in the ability to integrate and fully utilize demand-side resources. To this end, the modeling framework developed introduces a novel co-optimization framework, to include the operations of both the transmission and distribution systems (or microgrids) in operational decision making. This framework was used to analyze renewable and distributed generation along with responsive demand and to compare the capability of co-optimized systems to perform with higher levels of variable renewables. An ideal microgrid is defined as an electric entity capable of operating in both interconnected (with the high-voltage grid) and islanded mode. As such, the microgrid should incorporate generating units (traditional units and intermittent) and if needed, exchange power with the high-voltage grid. The interplay between the microgrid and high-voltage grid motivated the development of the co-optimization approach to ensure efficient performance of the interconnected network. Results show that the use of a bi-level optimization approach is an appropriate structure, capable of co-optimizing a transmission system with multiple distribution systems and microgrids. While increasing the number of connected systems provides increasing flexibility for renewables integration this can also the economic benefits to the low-voltage subsystems with each additional system connected. Comparison of a traditional single-level decision structure with the co-optimization approach illustrates a reduction in overall system cost under co-optimization, while specific cost allocations to transmission and distribution systems are changed.

24 POWER TRANSMISSION AND DISTRIBUTION↗

A Scale‐Adaptive Urban Hydrologic Framework: Incorporating Network‐Level Storm Drainage Pipes Representation

Abstract Below‐ground urban stormwater networks (BUSNs) significantly influence urban flood dynamics, yet their representation at the watershed or larger scales remains challenging. We introduce a scalable urban hydrologic framework that centers on a novel network‐level BUSN representation, balancing the needs for physical basis, parameter parsimony, and computational efficiency. Our framework conceptualizes an urban watershed into four interacting zones: hillslopes (natural), storm‐sewersheds (urban), a sub‐network channel (tributaries), and a main channel. We develop an innovative Graph Theory‐based algorithm to derive network‐level BUSN parameters from publicly available datasets, enabling efficient, scalable parameterization. We demonstrate this framework's applicability at nine representative watersheds in the Houston metropolitan region, USA, with urban imperviousness ranging from 0% to 64% and drainage areas ranging from 24 to 302 . Our model achieves satisfying computational efficiency, completing hourly time step simulations for 18 years in less than 5 sec per watershed on a standard PC. Validation against observed daily streamflow confirms that the model can capture small‐to‐large flood peaks and seasonal and annual water balance over these watersheds. Comparisons with the National Water Model show better performance in predicting flood peaks and overall water balance, underscoring the promises of our new framework for urban hydrologic modeling at large scales. Furthermore, analysis reveals nonlinear relationships between BUSNs' designed capacities and flood reduction effects. Our approach bridges the gap between detailed hydraulic and large‐scale hydrologic models, providing a valuable tool for urban flood prediction and management across broader spatial and temporal scales.

54 ENVIRONMENTAL SCIENCES↗

Shifting temporal dynamics of human mobility in the United States

In this paper we analyze the average hourly temporal dynamics of human mobility in the United States from 2019 to 2020. We discuss how large decreases in human mobility nonuniformly effect the daily temporal dynamics of aggregate human behavior. The data used are weekly activity patterns for POIs from 2019 to 2020 in the United States, provided by SafeGraph and made openly available to academic and research institutions. We use clustering methods to create metrics describing how human activity changes throughout the day/week at the county and national levels. In response to significant mobility reductions starting March 2020, daily temporal patterns of human activity changed nonuniformly. Morning activity started later, and evening activity started earlier in 2020 compared to 2019, and temporal behavioral patterns on weekdays began to look more similar to weekends. The changes in daily temporal behavior persisted throughout the year even as total mobility levels recovered. The results provide insights on the changes in human behavior in response covid-19 policies and illustrate influences on social systems, health, and transportation networks.

99 GENERAL AND MISCELLANEOUS↗

Volt/VAR Optimization (VVO) Application on GridAPPS-D Platform

There is a large increment in the distributed energy resources (DERs) installation and deployments of smart sensing devices and communication infrastructure; hence, the power distribution network is swiftly evolving from a passive network to an active network. This motivates the development of advanced applications to operate power distribution systems for higher efficiency and reliability. These advanced applications are model-based and data-driven. This requires an advanced distribution management system (ADMS) to provide required data for the optimal operation of the distribution systems by coordinating various grid controllable devices. In this paper a Volt-VAR optimization (VVO) application to coordinate the grid’s legacy and new voltage control devices for conservation voltage reduction (CVR) is deployed on the GridAPPS-D platform (an open-source platform ) for ADMS application development. The VVO application is validated for various operating conditions on using modified IEEE 8500-node distribution test feeders. Further, the application is successfully deployed on the GridAPPS-D platform.

Jha, Rahul↗

A Rapid Aerodynamic Design Procedure Based on Artificial Neural Networks

An aerodynamic design procedure that uses neural networks to model the functional behavior of the objective function in design space has been developed. This method incorporates several improvements to an earlier method that employed a strategy called parameter-based partitioning of the design space in order to reduce the computational costs associated with design optimization. As with the earlier method, the current method uses a sequence of response surfaces to traverse the design space in search of the optimal solution. The new method yields significant reductions in computational costs by using composite response surfaces with better generalization capabilities and by exploiting synergies between the optimization method and the simulation codes used to generate the training data. These reductions in design optimization costs are demonstrated for a turbine airfoil design study where a generic shape is evolved into an optimal airfoil.

Rai, Man Mohan↗

Tracker: Image-Processing and Object-Tracking System Developed

Tracker is an object-tracking and image-processing program designed and developed at the NASA Lewis Research Center to help with the analysis of images generated by microgravity combustion and fluid physics experiments. Experiments are often recorded on film or videotape for analysis later. Tracker automates the process of examining each frame of the recorded experiment, performing image-processing operations to bring out the desired detail, and recording the positions of the objects of interest. It can load sequences of images from disk files or acquire images (via a frame grabber) from film transports, videotape, laser disks, or a live camera. Tracker controls the image source to automatically advance to the next frame. It can employ a large array of image-processing operations to enhance the detail of the acquired images and can analyze an arbitrarily large number of objects simultaneously. Several different tracking algorithms are available, including conventional threshold and correlation-based techniques, and more esoteric procedures such as "snake" tracking and automated recognition of character data in the image. The Tracker software was written to be operated by researchers, thus every attempt was made to make the software as user friendly and self-explanatory as possible. Tracker is used by most of the microgravity combustion and fluid physics experiments performed by Lewis, and by visiting researchers. This includes experiments performed on the space shuttles, Mir, sounding rockets, zero-g research airplanes, drop towers, and ground-based laboratories. This software automates the analysis of the flame or liquid s physical parameters such as position, velocity, acceleration, size, shape, intensity characteristics, color, and centroid, as well as a number of other measurements. It can perform these operations on multiple objects simultaneously. Another key feature of Tracker is that it performs optical character recognition (OCR). This feature is useful in extracting numerical instrumentation data that are embedded in images. All the results are saved in files for further data reduction and graphing. There are currently three Tracking Systems (workstations) operating near the laboratories and offices of Lewis Microgravity Science Division researchers. These systems are used independently by students, scientists, and university-based principal investigators. The researchers bring their tapes or films to the workstation and perform the tracking analysis. The resultant data files generated by the tracking process can then be analyzed on the spot, although most of the time researchers prefer to transfer them via the network to their offices for further analysis or plotting. In addition, many researchers have installed Tracker on computers in their office for desktop analysis of digital image sequences, which can be digitized by the Tracking System or some other means. Tracker has not only provided a capability to efficiently and automatically analyze large volumes of data, saving many hours of tedious work, but has also provided new capabilities to extract valuable information and phenomena that was heretofore undetected and unexploited.

Klimek, Robert B.↗

Evaluating the Impact of Price-Responsive Load on Power Systems Using Integrated T&D Simulation: Preprint

This paper explores the advantages and challenges of simulating price-responsive load (PRL) interactions with large-scale power systems using integrated transmission and distribution (T&D) models. This analysis uses the Integrated Grid Modeling System (IGMS) software to capture 'ISO-to-appliance' simulations using a synthetic T&D model built on the PJM 5 Bus transmission network with multiple full-scale taxonomy feeders that include physics-based models of thousands of PRLs. The results show substantial differences in the impacts of PRLs between integrated T&D and transmission-only (T-only) models. Similarly differences are observed between the price response of individual distribution feeders and the corresponding transmission bus in the integrated T&D simulations, which cannot be captured in T-only simulations. Experiments include both traditional price responsive load reductions and price-driven load increases during low net demand periods driven by high daytime generation from distributed generation-based photovoltaics (DGPV).

24 POWER TRANSMISSION AND DISTRIBUTION↗

Duplications and losses of genes encoding known elements of the stress defence system of the Aspergilli contribute to the evolution of these filamentous fungi but do not directly influence their environmental stress tolerance

The contribution of stress protein duplication and deletion events to the evolution of the Aspergilli was studied. We performed a large-scale homology analysis of stress proteins and generated and analysed three stress defence system models based on Saccharomyces cerevisiae , Schizosaccharomyces pombe and Aspergillus nidulans . Although both yeast-based and A. nidulans -based models were suitable to trace evolutionary changes, the A. nidulans -based model performed better in mapping stress protein radiations. The strong Mantel correlation found between the positions of species in the phylogenetic tree on the one hand and either in the A. nidulans -based or S. cerevisiae -based models on the other hand demonstrated that stress protein expansions and reductions contributed significantly to the evolution of the Aspergilli. Interestingly, stress tolerance attributes correlated well with the number of orthologs only for a few stress proteins. Notable examples are Ftr1 iron permease and Fet3 ferro-O 2 -oxidoreductase, elements of the reductive iron assimilation pathway, in the S. cerevisiae -based model, as well as MpkC, a HogA-like mitogen activated protein kinase in the A. nidulans-based model. In the case of the iron assimilation proteins, the number of orthologs showed a positive correlation with H 2 O 2 -induced stress tolerance while the number of MpkC orthologs correlated positively with Congo Red induced cell wall stress, sorbitol induced osmotic stress and H 2 O 2 induced oxidative stress tolerances. For most stress proteins, changes in the number of orthologs did not correlate well with any stress tolerance attributes. As a consequence, stress tolerance patterns of the studied Aspergilli did not correlate with either the sets of stress response proteins in general or with the phylogeny of the species studied. These observations suggest that stress protein duplication and deletion events significantly contributed to the evolution of stress tolerance attributes of Aspergilli. In contrast, there are other processes, which may counterbalance the effects of stress gene duplications or deletions including (i) alterations in the structures of stress proteins leading to changes in their biological activities, (ii) varying biosynthesis of stress proteins, (iii) rewiring stress response regulatory networks or even (iv) acquiring new stress response genes by horizontal gene transfer. As a result, all these multilevel changes are indispensable for the successful adaptation of filamentous fungi to altering environmental conditions, especially when these organisms are entering new ecological niches.

59 BASIC BIOLOGICAL SCIENCES↗

Cyber-Threat Assessment for the Air Traffic Management System: A Network Controls Approach

Air transportation networks are being disrupted with increasing frequency by failures in their cyber- (computing, communication, control) systems. Whether these cyber- failures arise due to deliberate attacks or incidental errors, they can have far-reaching impact on the performance of the air traffic control and management systems. For instance, a computer failure in the Washington DC Air Route Traffic Control Center (ZDC) on August 15, 2015, caused nearly complete closure of the Centers airspace for several hours. This closure had a propagative impact across the United States National Airspace System, causing changed congestion patterns and requiring placement of a suite of traffic management initiatives to address the capacity reduction and congestion. A snapshot of traffic on that day clearly shows the closure of the ZDC airspace and the resulting congestion at its boundary, which required augmented traffic management at multiple locations. Cyber- events also have important ramifications for private stakeholders, particularly the airlines. During the last few months, computer-system issues have caused several airlines fleets to be grounded for significant periods of time: these include United Airlines (twice), LOT Polish Airlines, and American Airlines. Delays and regional stoppages due to cyber- events are even more common, and may have myriad causes (e.g., failure of the Department of Homeland Security systems needed for security check of passengers, see [3]). The growing frequency of cyber- disruptions in the air transportation system reflects a much broader trend in the modern society: cyber- failures and threats are becoming increasingly pervasive, varied, and impactful. In consequence, an intense effort is underway to develop secure and resilient cyber- systems that can protect against, detect, and remove threats, see e.g. and its many citations. The outcomes of this wide effort on cyber- security are applicable to the air transportation infrastructure, and indeed security solutions are being implemented in the current system. While these security solutions are important, they only provide a piecemeal solution. Particular computers or communication channels are protected from particular attacks, without a holistic view of the air transportation infrastructure. On the other hand, the above-listed incidents highlight that a holistic approach is needed, for several reasons. First, the air transportation infrastructure is a large scale cyber-physical system with multiple stakeholders and diverse legacy assets. It is impractical to protect every cyber- asset from known and unknown disruptions, and instead a strategic view of security is needed. Second, disruptions to the cyber- system can incur complex propagative impacts across the air transportation network, including its physical and human assets. Also, these implications of cyber- events are exacerbated or modulated by other disruptions and operational specifics, e.g. severe weather, operator fatigue or error, etc. These characteristics motivate a holistic and strategic perspective on protecting the air transportation infrastructure from cyber- events. The analysis of cyber- threats to the air traffic system is also inextricably tied to the integration of new autonomy into the airspace. The replacement of human operators with cyber functions leaves the network open to new cyber threats, which must be modeled and managed. Paradoxically, the mitigation of cyber events in the airspace will also likely require additional autonomy, given the fast time scale and myriad pathways of cyber-attacks which must be managed. The assessment of new vulnerabilities upon integration of new autonomy is also a key motivation for a holistic perspective on cyber threats.

Complex Networks↗

Reverse logistics system and recycling potential at a landfill: A case study from Kampala City

Highlights: • Quantifies the different waste streams delivered at the landfill. • Evaluates the amount of potential waste products that enters into the reverse cycle. • Drawing out the reverse logistics activities from Kampala City to Kiteezi landfill. • Identify the storage, collection and transportation mechanisms of products to the various destinations; and finally. • The study suggests efficient measures to improve reverse logistics system. - Abstract: The rapid growing population and high urbanisation rates in Sub-Saharan Africa has caused enormous pressure on collection services of the generated waste in the urban areas. This has put a burden on landfilling, which is the major waste disposal method. Waste reduction, re-use and recycling opportunities exist but are not fully utilized. The common items that are re-used and re-cycled are plastics, paper, aluminum, glass, steel, cardboard, and yard waste. This paper develops an overview of reverse logistics at Kiteezi landfill, the only officially recognised waste disposal facility for Kampala City. The paper analyses, in details the collection, re-processing, re-distribution and final markets of these products into a reversed supply chain network. Only 14% of the products at Kiteezi landfill are channeled into the reverse chain while 63% could be included in the distribution chain but are left out and disposed of while the remaining 23% is buried. This is because of the low processing power available, lack of market value, lack of knowledge and limited value addition activities to the products. This paper proposes possible strategies of efficient and effective reverse logistics development, applicable to Kampala City and other similar cities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Health and climate impacts of future United States land freight modelled with global-to-urban models

We forecast emissions, health and climate impacts of freight truck and rail transportation in the United States under various policies between 2010 and 2050. We use a system-of-systems approach, combining models of downscaled economy, modal choice, network loading, urban development, and emission technology. We predict that overall air pollutant emissions and health impacts from the freight-truck-rail system will be greatly reduced from 2010 to 2030, but climate forcing will continue to increase if petroleum remains the dominant fuel source. A carbon tax could shift freight shipments from trucking to the more energy efficient rail, providing the greatest climate benefits among all policies, whereas a policy enforcing truck fleet maintenance could cause the largest reduction in air pollutant emissions, offering the largest health benefits. Increasing urban compactness could reduce freight activity but increase population exposure per unit emission , offering a slightly positive health benefit over the current trend of urban decentralization.

Liu, Liang↗