Economic and sustainability prospects for wet waste valorization: The case for sustainable aviation fuel from arrested anaerobic digestion
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Wiatrowski, Matthew R. (ORCID:0000000206587178)↗
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Implication of stratospheric aerosol geoengineering on compound precipitation and temperature extremes in Africa
Three Coupled Model Intercomparison Project 5 (CMIP5) models that simulated the G4 experiment of the Geoengineering Model Intercomparison Project (GeoMIP) were used to investigate the impact of stratospheric aerosol injection (SAI) on combined temperature and precipitation extremes in Africa that can have greater negative impacts on human and the environment than individual rainfall or temperature extremes. The examined compound extremes included the dry (R warm|dry and R cold|dry ) and wet (R warm|wet and R cold|wet ) modes assessed during the injection (SAI, 2050-2069) and post-injection (postSAI, 2070-2089) periods compared with the historical period (1986-2005). We found a significant projected change in the occurrence of both wet and dry modes during SAI and postSAI related to the historical period. The magnitude and sign of this change depend on the season and the geographical location. During the SAI and postSAI, the wet (R warm|wet and R cold|wet ) modes are projected to be significantly lower while the dry modes are noted to increase in a large part of African continent depending on the season and the geographical location and may consequently leads to an increase of the droughts prone areas. Furthermore, the termination effect is noted to re duce the occurrence of dry modes, which may reduce the potential negative effects of the injection after halting. As the effect may vary from one region to another and according to the season, it suggested assessing the key sector impacts of SAI. Thus, this change in dry modes due to SAI could affect all activities which depend on water resources such as water supply, agriculture and food production, energy demand, and production with adverse effects on health, security, and sustainable development, but this needs to be assessed and quantified at regional scales.
54 ENVIRONMENTAL SCIENCES↗
Increase in extreme precipitation events under anthropogenic warming in India
India has witnessed some of the most devastating extreme precipitation events, which have affected urban transportation, agriculture, and infrastructure. Despite the profound implications and damage due to extreme precipitation events, the influence of anthropogenic warming on the intensity and frequency of extreme precipitation events over India remains poorly constrained. Here using the gridded observations and simulations from the Coupled model intercomparison project 5 (CMIP5) and Climate of 20th century plus (C20C+) detection and attribution (D&A) project, we show that the frequency and intensity of extreme precipitation events have increased in India during the last few decades. Along with the extreme precipitation, dew point temperature has also increased during 1979–2015. The scaling relationship between extreme precipitation and dew point temperature shows a super (more than 7% increase per unit rise in dew point temperature) Clausius-Clapeyron (C-C) relationship for the majority of south India. Moreover, southern and central India show a higher (10%/°C) scaling relationship than north India (3.5%/°C). Our analysis using the Hist (historic) and HistNat (historic natural) simulations from the CMIP5 and C20C+ projects confirms an increase in the frequency of extreme precipitation events under the anthropogenic warming. Moreover, we show that 1–5 day precipitation maxima at 5–500 year return period increases (10–30%) under the anthropogenic warming. The frequency of precipitation extremes is projected to rise more prominently in southern and central India in the mid and end of the 21st century under the representative concentration pathway (RCP) 8.5. Our results show a significant contribution of anthropogenic warming in the rise of the frequency of extreme precipitation, which has implications for infrastructure, agriculture, and water resources in India.
54 ENVIRONMENTAL SCIENCES↗
Characterisation of sludge for pyrolysis conversion process based on biomass composition analysis and simulation of pyrolytic properties
Highlights: • Characterisation of different types sewage sludge for pyrolytic properties. • Developed analytical procedure to categorise and quantify composition of sludge. • Observed qualitative similarity and quantitative variation on properties of sludge. • Correlated organic components with thermochemical properties of sludge. • Coupled model compounds selection and composition analysis for simulation study. - Abstract: Pyrolytic behaviour of sludge is highly complex and obscure because of its heterogeneous and diverse composition. Therefore, an analytical procedure is proposed to categorise and quantify the main constituents in sludge. In addition, a simulation study of sludge characteristics is carried out to complement the composition analysis and to improve our understanding on the relationship between composition of sludge and its corresponding properties. Different types of sludge samples were collected at different treatment stages from four Water Reclamation Plants in Singapore in two separate batches. Model compounds are selected to represent components identified and are used in simulation of pyrolytic properties of sludge. Constituents of sludge are adequately categorised, quantified and characterised in this study. Qualitative similarities and quantitative variations on characteristics of different sludge samples were identified. Comparison among the samples collected with the simulation provided insights on how differences in organic composition of sludge affected its properties.
09 BIOMASS FUELS↗
Advancing the Performance of Lithium-Rich Oxides in Cooperation with Inherent Complexities: Engineering Domain Structure
The nanodomain structure of lithium- and manganese-rich, composite cathode materials has been systematically altered through synthesis conditions while keeping larger-scale morphological differences to a minimum. Clear changes in electrochemical performance across the samples studied are observed, especially with respect to the anomalous impedance at low states-of-charge. Atomic-scale modeling, coupled to electrochemical measurements and physical characterization, reveals the local consequences of the high-voltage activation charge process as a function of specific domain structures. Furthermore, the results explain the influence of different postactivation structures on the insertion of Li-ions and the associated impedance during discharge. This work adds to our series of studies on lithium- and manganese-rich oxides, demonstrating that the inherent performance of LMRs can be greatly enhanced through rational, highly controlled synthetic strategies based on an understanding of synthesis–structure–property relationships across length scales.
25 ENERGY STORAGE↗
Reactive Transport Modeling of Hydrogen Production from Serpentinization of Olivine
Hydrogen production from serpentinization of ultramafic rocks represents a promising natural pathway for generating carbon-free energy, yet its kinetics and controlling factors remain incompletely understood. A key challenge in advancing serpentinization research lies in the heterogeneity of porosity and permeability in rocks, which leads to nonuniform fluid velocity fields, as well as uncertainties in estimating reactive surface area and identifying appropriate mineral reaction equilibria. Additional complexities arise from the role of dissolved SiO 2 , Fe 2+ /Fe 3+ partitioning, and the limited effect of pH variations within the strongly alkaline regime on hydrogen yields. These challenges hinder straightforward extrapolation from laboratory tests to practical applications of hydrogen production from natural rocks. Here, in this work, we address these questions using a simulation-based reactive transport modeling framework calibrated against controlled laboratory experiments reported elsewhere. The model couples geochemical kinetics, multiphase flow, and mineralogical feedbacks, enabling systematic evaluation of how surface area, dissolved silica concentration, Fe redox state, temperature, and pressure govern serpentinization and H2 generation. We find that surface area exerts the strongest control on reaction rates and hydrogen yields, while Fe 2+ /Fe 3+ ratios act as secondary modulators. Elevated dissolved silica concentrations suppress hydrogen production but accelerate serpentine precipitation, whereas increasing pH beyond 12 within the strongly alkaline regime produces only marginal gains. Finally, we demonstrate that integrating targeted experiments with calibrated simulations offers a powerful and efficient approach for predicting hydrogen yields and assessing parameter trade-offs in industrial-scale applications. This integration can substantially reduce the experimental burden while improving predictive capability, thereby enhancing both the mechanistic understanding and the practical feasibility of hydrogen production from serpentinization.
08 HYDROGEN↗
General Equilibrium Analysis of the Cobenefits and Trade-Offs of Carbon Mitigation on Local Industrial Water Use and Pollutants Discharge in China
Carbon mitigation strategies have been developed without sufficient consideration of their impacts on the water system. Here, our study evaluates whether carbon mitigation strategies would decrease or increase local industrial water use and water-related pollutants discharge by using a computable general equilibrium (CGE) model coupled with a water withdrawals and pollutants discharge module in Shenzhen, the fourth largest city in China. To fulfill China’s Nationally Determined Contributions (NDC) targets, Shenzhen’s GDP and welfare losses are projected to be 1.6% and 5.6% in 2030, respectively. The carbon abatement cost will increase from 56 USD/t CO2 in 2020 to 274 USD/t CO2 in 2030. The results reveal that carbon mitigation accelerates local industrial structure upgrading by restricting carbon-, energy-, and water-intensive industries, e.g., natural gas mining, nonmetal, agriculture, food production, and textile sectors. Accordingly, carbon mitigation improves energy use efficiency and decreases 55% of primary energy use in 2030. Meanwhile, it reduces 4% of total industrial water use and 2.2–2.4% of two major pollutants discharge, i.e., CODCr and NH3–N. Carbon mitigation can also decrease petroleum (2.2%) and V-ArOH (0.8%) discharge but has negative impacts on most heavy metal(loid)s pollutants discharge (increased by -0.01% to 4.6%). These negative impacts are evaluated to be negligible on the environment. This study highlights the importance of considering the energy–water nexus for better-coordinated energy and water resources management at local and national levels.
Su, Qiong↗
Modeling Nonperturbative Field-Driven Vibronic Dynamics: Selective State Preparation and Nonlinear Spectroscopy
The partially linearized density matrix formalism for nonadiabatic dynamics is adapted to incorporate a classical external electromagentic field into the system Hamiltonian. This advancement encompasses the possibility of describing field-driven dynamics and computing a variety of linear and nonlinear spectroscopic signals beyond the perturbative limit. Here, the capabilities of the developed approach are demonstrated on a simple two-state vibronic model coupled to a bath, for which we (a) perform an exhaustive search in the field parameter space for optimal state preparation and (b) compute time-resolved transient absorption spectroscopy to monitor the effect of different pulse shapes on measurable experimental signals. While no restrictions on the form of the field have to be assumed, we focus here on Gaussian shaped (linearly) chirped pulses.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals
Highly emissive organic molecular crystals find applications in several areas, such as organic electronics, solar cells, and sensors. Understanding the excited-state mechanisms underlying these applications is essential for optimizing and controlling them effectively. Exciton models coupled with nonadiabatic dynamics, particularly quantum dynamics, provide crucial insights into photochemical and photophysical processes in molecular crystals. Nevertheless, there remains a lack of general tools and automated workflows to facilitate such simulations. In this paper, we present a computational strategy to investigate the photoactivated dynamics of organic molecular crystals, bridging methodologies traditionally used for molecular systems and materials science, with a particular focus on the interplay between local excitations and charge transfer (CT) processes. We have implemented an interface between the fromage and Overdia programs, enabling the construction of vibronic Hamiltonians for molecular crystals within an excited-state ONIOM(QM:QM′) framework, incorporating long-range electrostatics through a RESP-based Ewald summation. Fragment-based diabatization provides a route to quantum dynamics simulations in weak-to-intermediate coupling regimes. The method was applied to the photophysics of dibenzo[g,p]chrysene (DBC) crystals using time-dependent DFT. The fromage/ Overdia interface was employed to compute the couplings of local excitations and CT states for 18 unique DBC dimers in the crystal and to quantify the influence of electrostatic embedding, which was found to be modest (10−20%). Simulations on π-stacked dimers reproduced the small red shift observed experimentally from solution to crystal, attributed to electronic interactions among fixed monomers rather than crystal electrostatics. Quantum dynamics simulations revealed ultrafast population transfer from bright local excitations to CT states. This approach establishes a robust framework linking molecular and solid-state excited-state dynamics, with potential applications for studying excitations, defects, and impurities in molecular crystals.
Crystals↗
Dynamics of Water Molecules and Ions in Concentrated Lithium Chloride Solutions Probed with Ultrafast 2D IR Spectroscopy
Water and ion dynamics in concentrated LiCl solutions were studied using ultrafast 2D IR spectroscopy with the methyl thiocyanate (MeSCN) CN stretch as the vibrational probe. The IR absorption spectrum of MeSCN has two peaks, one peak for water associated with the nitrogen lone pair of MeSCN (W) and the other peak corresponding to Li + associated with the lone pair (L). To extract the spectral diffusion (structural dynamics) of W and L species, we developed a method that isolates the peak of interest by subtracting the 2D Gaussian proxies of multiple interfering peaks. Center line slope data (normalized frequency–frequency correlation function) for 2D bands from the W and L are fit with triexponential functions. The fastest component (1.1–1.6 ps) is assigned to local hydrogen bond length fluctuations. The intermediate timescale (~4.0 ps) corresponds to the hydrogen bond network rearrangement. The slowest component decays in ~40 ps and corresponds to ion pair and ion cluster dynamics. The very similar W and L spectral diffusion indicates that the motions of the water and ions are strongly coupled. Orientational relaxations of the W and L species were extracted using a new method to eliminate the effects of overlapping peaks. The results show that MeSCN bound to water undergoes orientational relaxation significantly faster than MeSCN bound to Li + . The orientational and spectral diffusion results are compared. In conclusion, a Stark coupling model is used to extract the root mean square average electric field caused by the ion clouds along the CN moiety as a function of concentration.
14 SOLAR ENERGY↗
Exact-Factorization-Based Surface Hopping for Multistate Dynamics
A surface-hopping algorithm recently derived from the exact factorization approach, SHXF, introduces an additional term in the electronic equation of surface hopping that couples electronic states through the quantum momentum. Furthermore, this term not only provides a first-principles description of decoherence, but here we show it is crucial to accurately capture nonadiabatic dynamics when more than two states are occupied at any given time. Using a vibronic coupling model of the uracil cation, we show that the lack of this term in traditional surface-hopping methods, including those with decoherence corrections, leads to failure to predict the dynamics through a three-state intersection, while SHXF performs similarly to the multiconfiguration time-dependent Hartree quantum dynamics benchmark.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Computational Insights into the Salt-Induced Modulation of Electron Transporting Conjugated Polyelectrolytes
The morphological and electronic properties of conjugated polyelectrolytes (CPEs) are highly sensitive to their ionic environment and remain poorly understood. To elucidate structure–property relationships in CPEs, we investigate the role of salt concentration on CPE morphology and hole conductivity using a quantum mechanically informed coarse-grained (CG) model coupled with semiclassical rate theory. Under good solvent conditions, high salt concentration induces torsional disorder along the conjugated backbone, decreasing hole delocalization. In contrast, under poor solvent conditions, high salt concentration promotes CPE aggregation, leading to thicker fibers and increased hole mobilities. Collectively, this work characterizes the competing interactions governing CPE assembly and hole transport as a function of salt concentration, highlighting ion engineering as a powerful strategy for tailoring the properties of mixed-conducting polymers.
diseases↗
Morphological Heterogeneity Impact of Film Solid-State Cathode on Utilization and Fracture Dynamics
Structural heterogeneity in solid-state batteries can impact material utilization and fracture mechanisms. Crystallographically oriented lithium cobalt oxide film cathodes serve as a model electrode system for exploring how void distribution contributes to stress relief and build up during cycling. Real- and reciprocal-space operando and ex situ synchrotron based experiments are utilized to understand structural changes across multiple length scales contribute to stress generation and fracture. Nanotomography uncovers a depth-dependent porosity variation in the pristine electrode and highlights preferential fracture in regions of lower porosity during delithiation. Energy-dispersive X-ray diffraction and 3D X-ray absorption near-edge spectroscopy (XANES) reveal the underutilization of cathode material in these regions. 3D XANES also confirms preferential delithiation near the sub-grain boundaries. Chemo-mechanical modeling coupled with site-specific mechanical characterization demonstrate how stress accumulation in dense regions of the electrode leads to fracture and underutilization of active material. In conclusion, our findings reveal the importance of materials design to alleviate stress in small-volume changing cathodes.
36 MATERIALS SCIENCE↗
Integrated Evaluation of Cost, Emissions, and Resource Potential for Algal Biofuels at the National Scale
Abstract not provided
09 BIOMASS FUELS↗
Characteristics of Bay of Bengal Monsoon Depressions in the 21st Century
The controversy surrounding the observed trends in the frequency of South Asian Monsoon Depressions (MDs)1-4, the association of MDs with the summer season extremes5,6, and a moisture driven future precipitation response in Global Climate Models (GCMs)7,8 have elevated the importance of understanding climate change impacts on the characteristics of MDs. GCMs exhibit a significant relationship between the long-term mean occurrences of MDs and the strength of the background upper (lower) tropospheric meridional (zonal) winds and atmospheric moisture in the core genesis region of MDs. Likewise, the strength of the meridional tropospheric temperature gradient (MTG) in GCMs determines the trajectories of MDs over land. While monsoon dynamics progressively weakens in the future period, atmospheric moisture exhibits a strong increase, limiting the impact of changes in background dynamics on the frequency of MDs. Moreover, the weakening of the future MTG is many times weaker than its inherent underestimation in the GCMs. Hence the 21st century increase in radiative forcing does not significantly reduce the frequency of MDs or impact their trajectories over land in the GCMs. Although more wet extremes are expected to occur during the MD lifecycle, non-depression day extremes dominate the overall increase in extreme precipitation, which may render the monsoon extremes less predictable in the future.
Rastogi, Deeksha↗
How Asymmetries Between Arctic and Antarctic Climate Sensitivity Are Modified by the Ocean
Abstract We investigate how the ocean response to CO 2 forcing affects hemispheric asymmetries in polar climate sensitivity. Intermodel comparison of Phase 5 of the Coupled Model Intercomparison Project CO 2 quadrupling experiments shows that even in models where hemispheric ocean heat uptake differences are small, Arctic warming still exceeds Antarctic warming. The polar climate impact of this evolving ocean response to CO 2 forcing is then isolated using slab ocean experiments in a state‐of‐the‐art climate model. Overall, feedbacks over the Southern Hemisphere more effectively dissipate top‐of‐atmosphere anomalies than those over the Northern Hemisphere. Furthermore, a poleward shift in ocean heat convergence in both hemispheres amplifies destabilizing ice albedo and lapse rate feedbacks over the Arctic much more so than over the Antarctic. These results suggest that the Arctic is intrinsically more sensitive to both CO 2 and oceanic forcings than the Antarctic and that ocean‐driven climate sensitivity asymmetry arises from feedback destabilization over the Arctic rather than feedback stabilization over the Antarctic.
54 ENVIRONMENTAL SCIENCES↗
Future Changes in Seasonality of the North Pacific and North Atlantic Subtropical Highs
We report the subtropical highs have a zonal-mean and a zonally-asymmetric component related to the Hadley cell and land-sea contrast, respectively. Based on 37 Coupled Model Intercomparison Project phase 5 models, relative roles of the Hadley cell and land-sea contrast in future changes of the North Pacific and North Atlantic subtropical highs (NPSH and NASH) are evaluated. Both the NPSH and NASH are significantly enhanced during boreal spring (April-June) but not summer (July-September). Although the zonally-asymmetric component contributes to more than half of the enhancement during spring, the zonal-mean component is responsible for the inter-seasonal contrast of the responses of the NPSH and NASH between spring and summer. Lastly, the seasonally-dependent Hadley cell changes are due to changes in tropical precipitation related to sea surface temperature (SST) warming, while enhanced land-sea contrast has comparable effects on the NPSH and NASH during both spring and summer, with important implications to US regional precipitation.
54 ENVIRONMENTAL SCIENCES↗
Aerosol Impacts on Mesoscale Convective Systems Forming Under Different Vertical Wind Shear Conditions
Following our previous study of wind shear effect on mesoscale convective system (MCS) organization under a clean atmospheric condition using the Weather Research and Forecasting model coupled with Spectral-Bin Microphysics, we conduct sensitivity simulations by increasing cloud condensation nuclei (CCN) concentration and investigate aerosol impacts on MCSs forming under different wind shear conditions. We find that, aerosols induce stronger updrafts and downdrafts in all MCSs. The stronger updrafts and enlarged convective core area contribute to larger vertical mass fluxes and enhance precipitation, indicating convective invigoration. Increased updraft speed below 8-km altitude mainly results from enhanced condensational heating, and increased water loading effect is not large enough to overcome the increase in thermal buoyancy. Interestingly, above 8-km altitude we see reduced updraft speed by the increased aerosols due to reduced vertical pressure perturbation gradient force, and weakened depositional growth due to competition of water vapor by enhanced condensation. The accumulated rainfall and mean rain rate are increased, with an increased occurrence frequency of heavy rain. The increase of rain rate is seen in both convective and stratiform regions, with a more significant increase in convective rain rate. In general, we see a higher frequency of deep convective cloud in the polluted condition because of invigorated convection, and more stratiform/anvil clouds, but a lower frequency of shallow warm clouds. The unanimously invigorated MCSs by aerosols under various wind shear conditions revealed by this study has an important implication in weather and climate at warm and humid regions that are influenced by pollution.
54 ENVIRONMENTAL SCIENCES↗