@article{22444,
abstract = {Abstract. Hydro-pedotransfer functions (PTFs) relate easy-to-measure and readily available soil information to soil hydraulic properties (SHPs) for applications in a wide range of process-based and empirical models, thereby enabling the assessment of soil hydraulic effects on hydrological, biogeochemical, and ecological processes. At least more than 4 decades of research have been invested to derive such relationships. However, while models, methods, data storage capacity, and computational efficiency have advanced, there are fundamental concerns related to the scope and adequacy of current PTFs, particularly when applied to parameterise models used at the field scale and beyond. Most of the PTF development process has focused on refining and advancing the regression methods, while fundamental aspects have remained largely unconsidered. Most soil systems are not represented in PTFs, which have been built mostly for agricultural soils in temperate climates. Thus, existing PTFs largely ignore how parent material, vegetation, land use, and climate affect processes that shape SHPs. The PTFs used to parameterise the Richards–Richardson equation are mostly limited to predicting parameters of the van Genuchten–Mualem soil hydraulic functions, despite sufficient evidence demonstrating their shortcomings. Another fundamental issue relates to the diverging scales of derivation and application, whereby PTFs are derived based on laboratory measurements while often being applied at the field to regional scales. Scaling, modulation, and constraining strategies exist to alleviate some of these shortcomings in the mismatch between scales. These aspects are addressed here in a joint effort by the members of the International Soil Modelling Consortium (ISMC) Pedotransfer Functions Working Group with the aim of systematising PTF research and providing a roadmap guiding both PTF development and use. We close with a 10-point catalogue for funders and researchers to guide review processes and research.},
author = {Weber, Tobias Karl David and Weihermüller, Lutz and Nemes, Attila and Bechtold, Michel and Degré, Aurore and Diamantopoulos, Efstathios and Fatichi, Simone and Filipović, Vilim and Gupta, Surya and Hohenbrink, Tobias L. and Hirmas, Daniel R. and Jackisch, Conrad and de Jong van Lier, Quirijn and Koestel, John and Lehmann, Peter and Marthews, Toby R. and Minasny, Budiman and Pagel, Holger and van der Ploeg, Martine and Shojaeezadeh, Shahab Aldin and Svane, Simon Fiil and Szabó, Brigitta and Vereecken, Harry and Verhoef, Anne and Young, Michael and Zeng, Yijian and Zhang, Yonggen and Bonetti, Sara},
issn = {1607-7938},
journal = {Hydrology and Earth System Sciences},
number = {14},
pages = {3391--3433},
publisher = {Copernicus Publications},
title = {{Hydro-pedotransfer functions: A roadmap for future development}},
doi = {10.5194/hess-28-3391-2024},
volume = {28},
year = {2024},
}
@article{22485,
abstract = {Allometric scaling relations are widely used to link biological processes to body size in nature. Several studies have shown that such scaling laws hold also for natural ecosystems, including individual trees and forests, riverine metabolism, and river network organization. However, the derivation of scaling laws for catchment-scale water and carbon fluxes has not been achieved so far. Here, we focus on scaling relations of catchment green metabolism, defined as the set of ecohydrological and biogeochemical processes through which vegetation assemblages in catchments maintain their structure and react to the surrounding environment. By revising existing plant size–density relationships and integrating them across large-scale domains, we show that the ecohydrological fluxes occurring at the catchment scale are invariant with respect to the above-ground vegetation biomass per unit area of the basin, while they scale linearly with catchment size. We thus demonstrate that the sublinear scaling of plant metabolism results in an isometric scaling at catchment and regional scales. Deviations from such predictions are further shown to collapse onto a common distribution, thus incorporating natural fluctuations due to resource limitations into a generalized scaling theory. Results from scaling arguments are supported by hyperresolution ecohydrological simulations and remote sensing observations.},
author = {Bassani, Francesca and Fatichi, Simone and Rinaldo, Andrea and Bonetti, Sara},
issn = {1091-6490},
journal = {Proceedings of the National Academy of Sciences},
number = {42},
publisher = {National Academy of Sciences},
title = {{Toward a metabolic theory of catchments: Scaling of water and carbon fluxes with size}},
doi = {10.1073/pnas.2410736121},
volume = {121},
year = {2024},
}
@article{22453,
abstract = {As climate change intensifies, cities globally are experiencing more severe rainfall and frequent pluvial floods. Urban expansion is altering the permeability of the land, thus increasing the risk of flooding. This study investigates the impact of urban morphology on pluvial floodwater distribution in 15 urban catchments across England, UK, to provide an analysis of how urban morphology influences flood magnitude. Using a cellular automata-based model, pluvial flood simulations were conducted for catchments characterized by diverse urban morphologies. Then a series of machine learning models were adopted to reveal the relationships between the morphological characteristics of urban configurations (e.g., building footprints, impervious surfaces, street network, topography) and pluvial flooding. These models were used to identify and quantify the effects of key urban morphological indicators on pluvial flooding. The results indicate that, although the total area of impervious surfaces plays the most significant role in floodwater distribution, the edge density (ED) of building footprints and impervious surfaces also influences this process. Synthetic experiments with an exemplary urban fabric show that decreasing “ED of building footprint” and increasing “ED of impervious surface” can mitigate flood volume by up to 6.3 % at 100 % drainage efficiency and 7.8 % at 50 % efficiency. The results of this study are anticipated to aid urban planners and policymakers in developing strategies for implementing flood-resilient cities.},
author = {Zhu, Yue and Burlando, Paolo and Tan, Puay Yok and Blagojevic, Jovan and Fatichi, Simone},
issn = {0048-9697},
journal = {Science of The Total Environment},
publisher = {Elsevier},
title = {{Investigating the influence of urban morphology on pluvial flooding: Insights from urban catchments in England (UK)}},
doi = {10.1016/j.scitotenv.2024.176139},
volume = {953},
year = {2024},
}
@article{22491,
abstract = {AbstractMicrobial carbon use efficiency (CUE) is an important variable mediating microbial effects on soil organic carbon (SOC) since it summarizes how much carbon is used for microbial growth or is respired. Yet, the role of CUE in regulating SOC storage remains debated, with evidence for both positive and negative SOC‐CUE relations. Here, we use a combination of measured data around the world and numerical simulations to explore SOC‐CUE relations accounting for temperature (T) effects on CUE. Results reveal that the sign of the CUE‐T relation controls the direction of the SOC‐CUE relations. A negative CUE‐T relation leads to a positive SOC‐CUE relation and vice versa, highlighting that CUE‐T patterns significantly affect how organic carbon is used by microbes and hence SOC‐CUE relations. Numerical results also confirm the observed negative SOC‐T relation, regardless of the CUE‐T patterns, implying that temperature plays a more dominant role than CUE in controlling SOC storage. The SOC‐CUE relation is usually negative when temperature effects are isolated, even though it can become positive when nonlinear microbial turnover is considered. These results indicate a dominant role of CUE‐T patterns in controlling the SOC‐CUE relation. Our findings help to better understand SOC and microbial responses to a warming climate.},
author = {Luo, Zhaoyang and Ren, Jianning and Manzoni, Stefano and Fatichi, Simone},
issn = {1365-2486},
journal = {Global Change Biology},
number = {9},
publisher = {Wiley},
title = {{Temperature controls the relation between soil organic carbon and microbial carbon use efficiency}},
doi = {10.1111/gcb.17492},
volume = {30},
year = {2024},
}
@phdthesis{18132,
abstract = {In this thesis, we are dealing with both arithmetic and geometric problems coming from the
study of rational points with a particular focus on function fields over finite fields:
(1) Using the circle method we produce upper bounds for the number of rational points of
bounded height on diagonal cubic surfaces and fourfolds over Fq(t). This is based on
joint work with Leonhard Hochfilzer.
(2) We study rational points on smooth complete intersections X defined by cubic and
quadratic hypersurfaces over Fq(t). We refine the Farey dissection of the “unit square”
developed by Vishe [202] and use the circle method with a Kloosterman refinement to
establish an asymptotic formula for the number of rational points of bounded height on
X when dim(X) ≥ 23. Under the same hypotheses, we also verify weak approximation.
(3) In joint work with Hochfilzer, we obtain upper bounds for the number of rational points of
bounded height on del Pezzo surfaces of low degree over any global field. Our approach
is to take hyperplane sections, which reduces the problem to uniform estimates for the
number of rational points on curves.
(4) We develop a version of the circle method capable of counting Fq-points on jet schemes
of moduli spaces of rational curves on hypersurfaces. Combining this with a spreading
out argument and a result of Mustaţă [150], this allows us to show that these moduli
spaces only have canonical singularities under suitable assumptions on the degree and the
dimension.
In addition, we give an overview of guiding questions and conjectures in the field of rational
points and explain the basic mechanism underlying the circle method.
},
author = {Glas, Jakob},
issn = {2663-337X},
pages = {195},
publisher = {Institute of Science and Technology Austria},
title = {{Counting rational points over function fields}},
doi = {10.15479/at:ista:18132},
year = {2024},
}
@article{15311,
abstract = {Materials with low thermal conductivity usually have complex crystal structures. Herein we experimentally find that a simple crystal structure material AgTlI2 (I4/mcm) owns an extremely low thermal conductivity of 0.25 W/mK at room temperature. To understand this anomaly, we perform in-depth theoretical studies based on ab initio molecular dynamics simulations and anharmonic lattice dynamics. We find that the unique atomic arrangement and weak chemical bonding provide a permissive environment for strong oscillations of Ag atoms, leading to a considerable rattling behaviour and giant lattice anharmonicity. This feature is also verified by the experimental probability density function refinement of single-crystal diffraction. The particularly strong anharmonicity breaks down the conventional phonon gas model, giving rise to non-negligible wavelike phonon behaviours in AgTlI2 at 300 K. Intriguingly, unlike many strongly anharmonic materials where a small propagative thermal conductivity is often accompanied by a large diffusive thermal conductivity, we find an unusual coexistence of ultralow propagative and diffusive thermal conductivities in AgTlI2 based on the thermal transport unified theory. This study underscores the potential of simple crystal structures in achieving low thermal conductivity and encourages further experimental research to enrich the family of materials with ultralow thermal conductivity.},
author = {Zeng, Zezhu and Shen, Xingchen and Cheng, Ruihuan and Perez, Olivier and Ouyang, Niuchang and Fan, Zheyong and Lemoine, Pierric and Raveau, Bernard and Guilmeau, Emmanuel and Chen, Yue},
issn = {2041-1723},
journal = {Nature Communications},
publisher = {Springer Nature},
title = {{Pushing thermal conductivity to its lower limit in crystals with simple structures}},
doi = {10.1038/s41467-024-46799-3},
volume = {15},
year = {2024},
}
@article{15052,
abstract = {Substrate induces mechanical strain on perovskite devices, which can result in alterations to its lattice dynamics and thermal transport. Herein, we have performed a theoretical investigation on the anharmonic lattice dynamics and thermal property of perovskite Rb2SnBr6 and Cs2SnBr6 under strains using perturbation theory up to the fourth-order terms and the unified thermal transport theory. We demonstrate a pronounced hardening of low-frequency optical phonons as temperature increases, indicating strong lattice anharmonicity and the necessity of adopting temperature-dependent interatomic force constants in the lattice thermal conductivity (
κL) calculations. It is found that the low-lying optical phonon modes of Rb2SnBr6 are extremely soft and their phonon energies are almost strain independent, which ultimately lead to a lower
κL and a weaker strain dependence than Cs2SnBr6. We further reveal that the strain dependence of these phonon modes in the A2XB6-type perovskites weakens as their ibrational frequency decreases. This study deepens the understanding of lattice thermal transport in perovskites A2XB6 and provides a perspective on the selection of materials that meet the expected thermal behaviors in practical applications.},
author = {Cheng, Ruihuan and Zeng, Zezhu and Wang, Chen and Ouyang, Niuchang and Chen, Yue},
issn = {2469-9969},
journal = {Physical Review B},
number = {5},
publisher = {American Physical Society},
title = {{Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites}},
doi = {10.1103/physrevb.109.054305},
volume = {109},
year = {2024},
}
@article{18952,
abstract = {A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures.},
author = {Hunnisett, Lily M. and Nyman, Jonas and Francia, Nicholas and Abraham, Nathan S. and Adjiman, Claire S. and Aitipamula, Srinivasulu and Alkhidir, Tamador and Almehairbi, Mubarak and Anelli, Andrea and Anstine, Dylan M. and Anthony, John E. and Arnold, Joseph E. and Bahrami, Faezeh and Bellucci, Michael A. and Bhardwaj, Rajni M. and Bier, Imanuel and Bis, Joanna A. and Boese, A. Daniel and Bowskill, David H. and Bramley, James and Brandenburg, Jan Gerit and Braun, Doris E. and Butler, Patrick W. V. and Cadden, Joseph and Carino, Stephen and Chan, Eric J. and Chang, Chao and Cheng, Bingqing and Clarke, Sarah M. and Coles, Simon J. and Cooper, Richard I. and Couch, Ricky and Cuadrado, Ramon and Darden, Tom and Day, Graeme M. and Dietrich, Hanno and Ding, Yiming and DiPasquale, Antonio and Dhokale, Bhausaheb and van Eijck, Bouke P. and Elsegood, Mark R. J. and Firaha, Dzmitry and Fu, Wenbo and Fukuzawa, Kaori and Glover, Joseph and Goto, Hitoshi and Greenwell, Chandler and Guo, Rui and Harter, Jürgen and Helfferich, Julian and Hofmann, Detlef W. M. and Hoja, Johannes and Hone, John and Hong, Richard and Hutchison, Geoffrey and Ikabata, Yasuhiro and Isayev, Olexandr and Ishaque, Ommair and Jain, Varsha and Jin, Yingdi and Jing, Aling and Johnson, Erin R. and Jones, Ian and Jose, K. V. Jovan and Kabova, Elena A. and Keates, Adam and Kelly, Paul F. and Khakimov, Dmitry and Konstantinopoulos, Stefanos and Kuleshova, Liudmila N. and Li, He and Lin, Xiaolu and List, Alexander and Liu, Congcong and Liu, Yifei Michelle and Liu, Zenghui and Liu, Zhi-Pan and Lubach, Joseph W. and Marom, Noa and Maryewski, Alexander A. and Matsui, Hiroyuki and Mattei, Alessandra and Mayo, R. Alex and Melkumov, John W. and Mohamed, Sharmarke and Momenzadeh Abardeh, Zahrasadat and Muddana, Hari S. and Nakayama, Naofumi and Nayal, Kamal Singh and Neumann, Marcus A. and Nikhar, Rahul and Obata, Shigeaki and O'Connor, Dana and Oganov, Artem R. and Okuwaki, Koji and Otero-de-la-Roza, Alberto and Pantelides, Constantinos C. and Parkin, Sean and Pickard, Chris J. and Pilia, Luca and Pivina, Tatyana and Podeszwa, Rafał and Price, Alastair J. A. and Price, Louise S. and Price, Sarah L. and Probert, Michael R. and Pulido, Angeles and Ramteke, Gunjan Rajendra and Rehman, Atta Ur and Reutzel-Edens, Susan M. and Rogal, Jutta and Ross, Marta J. and Rumson, Adrian F. and Sadiq, Ghazala and Saeed, Zeinab M. and Salimi, Alireza and Salvalaglio, Matteo and Sanders de Almada, Leticia and Sasikumar, Kiran and Sekharan, Sivakumar and Shang, Cheng and Shankland, Kenneth and Shinohara, Kotaro and Shi, Baimei and Shi, Xuekun and Skillman, A. Geoffrey and Song, Hongxing and Strasser, Nina and van de Streek, Jacco and Sugden, Isaac J. and Sun, Guangxu and Szalewicz, Krzysztof and Tan, Benjamin I. and Tan, Lu and Tarczynski, Frank and Taylor, Christopher R. and Tkatchenko, Alexandre and Tom, Rithwik and Tuckerman, Mark E. and Utsumi, Yohei and Vogt-Maranto, Leslie and Weatherston, Jake and Wilkinson, Luke J. and Willacy, Robert D. and Wojtas, Lukasz and Woollam, Grahame R. and Yang, Zhuocen and Yonemochi, Etsuo and Yue, Xin and Zeng, Qun and Zhang, Yizu and Zhou, Tian and Zhou, Yunfei and Zubatyuk, Roman and Cole, Jason C.},
issn = {2052-5206},
journal = {Acta Crystallographica Section B},
number = {6},
pages = {517--547},
publisher = {International Union of Crystallography},
title = {{The seventh blind test of crystal structure prediction: Structure generation methods}},
doi = {10.1107/s2052520624007492},
volume = {80},
year = {2024},
}
@article{15359,
abstract = {Molecular dynamics (MD) simulations play an important role in understanding and engineering heat transport properties of complex materials. An essential requirement for reliably predicting heat transport properties is the use of accurate and efficient interatomic potentials. Recently, machine-learned potentials (MLPs) have shown great promise in providing the required accuracy for a broad range of materials. In this mini-review and tutorial, we delve into the fundamentals of heat transport, explore pertinent MD simulation methods, and survey the applications of MLPs in MD simulations of heat transport. Furthermore, we provide a step-by-step tutorial on developing MLPs for highly efficient and predictive heat transport simulations, utilizing the neuroevolution potentials as implemented in the GPUMD package. Our aim with this mini-review and tutorial is to empower researchers with valuable insights into cutting-edge methodologies that can significantly enhance the accuracy and efficiency of MD simulations for heat transport studies.},
author = {Dong, Haikuan and Shi, Yongbo and Ying, Penghua and Xu, Ke and Liang, Ting and Wang, Yanzhou and Zeng, Zezhu and Wu, Xin and Zhou, Wenjiang and Xiong, Shiyun and Chen, Shunda and Fan, Zheyong},
issn = {1089-7550},
journal = {Journal of Applied Physics},
number = {16},
publisher = {AIP Publishing},
title = {{Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials}},
doi = {10.1063/5.0200833},
volume = {135},
year = {2024},
}
@article{18452,
abstract = {Diffusion models have recently emerged as powerful tools for the generation of new molecular and material structures. The key insight is that the noise in these models is related to the response of the atoms to displacement, and the denoising step is thus analogous to the geometry relaxation of atomistic systems starting from a random structure. Building on this, we present a generative method called Response Matching (RM), which leverages the fact that each stable material or molecule exists at the minimum of its potential energy surface. Any perturbation induces a response in energy and stress, driving the structure back to equilibrium. Matching this response is closely related to score matching in diffusion models. Another important aspect of state-of-the-art diffusion models is the incorporation of physical symmetries such as translation, rotation, and periodicity. RM employs a machine learning interatomic potential and random structure search as the denoising model, inherently respecting these symmetries and exploiting the locality of atomic interactions. RM handles both molecules and bulk materials under the same framework. Its efficiency and generalization are demonstrated on three systems: a small organic molecular data set, stable crystals from the Materials Project, and one-shot learning on a single diamond configuration.},
author = {Cheng, Bingqing},
issn = {1549-9626},
journal = {Journal of Chemical Theory and Computation},
number = {20},
pages = {9259--9266},
publisher = {American Chemical Society},
title = {{Response matching for generating materials and molecules}},
doi = {10.1021/acs.jctc.4c00998},
volume = {20},
year = {2024},
}
@article{17322,
abstract = {Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modeling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message-passing frameworks. Such frameworks typically use spherical harmonics as angular basis functions, followed by Clebsch-Gordan contraction to maintain rotational symmetry. We propose a mathematically equivalent and simple alternative that performs all operations in the Cartesian coordinates. This approach provides a complete set of polynormially independent features of atomic environments while maintaining interaction body orders. Additionally, we integrate low-dimensional embeddings of various chemical elements, trainable radial channel coupling, and inter-atomic message passing. The resulting potential, named Cartesian Atomic Cluster Expansion (CACE), exhibits good accuracy, stability, and generalizability. We validate its performance in diverse systems, including bulk water, small molecules, and 25-element high-entropy alloys.},
author = {Cheng, Bingqing},
issn = {2057-3960},
journal = {npj Computational Materials},
publisher = {Springer Nature},
title = {{Cartesian atomic cluster expansion for machine learning interatomic potentials}},
doi = {10.1038/s41524-024-01332-4},
volume = {10},
year = {2024},
}
@article{17278,
abstract = {An azeotrope is a constant boiling point mixture, and its behavior is important for fluid separation processes. Predicting azeotropes from atomistic simulations is difficult due to the complexities and convergence problems of Monte Carlo and free-energy perturbation techniques. Here, we present a methodology for predicting the azeotropes of binary mixtures, which computes the compositional dependence of chemical potentials from molecular dynamics simulations using the S0 method and employs experimental boiling point and vaporization enthalpy data. Using this methodology, we reproduce the azeotropes, or lack thereof, in five case studies, including ethanol/water, ethanol/isooctane, methanol/water, hydrazine/water, and acetone/chloroform mixtures. We find that it is crucial to use the experimental boiling point and vaporization enthalpy for reliable azeotrope predictions, as empirical force fields are not accurate enough for these quantities. Finally, we use regular solution models to rationalize the azeotropes and reveal that they tend to form when the mixture components have similar boiling points and strong interactions.},
author = {Wang, Xiaoyu and Cheng, Bingqing},
issn = {1089-7690},
journal = {Journal of Chemical Physics},
number = {3},
publisher = {AIP Publishing},
title = {{Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures}},
doi = {10.1063/5.0217232},
volume = {161},
year = {2024},
}
@article{22513,
abstract = {High elevation headwater catchments are complex hydrological systems that seasonally buffer water and release it in the form of snow and ice melt, modulating downstream runoff regimes and water availability. In High Mountain Asia (HMA), where a wide range of climates from semi-arid to monsoonal exist, the importance of the cryospheric contributions to the water budget varies with the amount and seasonal distribution of precipitation. Losses due to evapotranspiration and sublimation are to date largely unquantified components of the water budget in such catchments, although they can be comparable in magnitude to glacier melt contributions to streamflow. Here, we simulate the hydrology of three high elevation headwater catchments in distinct climates in HMA over 10 years using an ecohydrological model geared towards high-mountain areas including snow and glaciers, forced with reanalysis data. Our results show that evapotranspiration and sublimation together are most important at the semi-arid site, Kyzylsu, on the northernmost slopes of the Pamir mountain range. Here, the evaporative loss amounts to 28% of the water throughput, which we define as the total water added to, or removed from the water balance within a year. In comparison, evaporative losses are 19% at the Central Himalayan site Langtang and 13% at the wettest site, 24 K, on the Southeastern Tibetan Plateau. At the three sites, respectively, sublimation removes 15%, 13% and 6% of snowfall, while evapotranspiration removes the equivalent of 76%, 28% and 19% of rainfall. In absolute terms, and across a comparable elevation range, the highest ET flux is 413 mm yr−1 at 24 K, while the highest sublimation flux is 91 mm yr−1 at Kyzylsu. During warm and dry years, glacier melt was found to only partially compensate for the annual supply deficit.},
author = {Fugger, S and Shaw, T E and Jouberton, A and Miles, E S and Buri, P and McCarthy, M and Fyffe, C and Fatichi, Simone and Kneib, M and Molnar, Peter and Pellicciotti, F},
issn = {1748-9326},
journal = {Environmental Research Letters},
keywords = {Glacio-hydrology, High mountain Asia, High mountain hydrology, Ecohydrology, Landsurface modelling, Remote sensing hydrology},
number = {4},
publisher = {IOP Publishing},
title = {{Hydrological regimes and evaporative flux partitioning at the climatic ends of high mountain Asia}},
doi = {10.1088/1748-9326/ad25a0},
volume = {19},
year = {2024},
}
@article{18525,
abstract = {As their statistical power grows, genome-wide association studies (GWAS) have identified an increasing number of loci underlying quantitative traits of interest. These loci are scattered throughout the genome and are individually responsible only for small fractions of the total heritable trait variance. The recently proposed omnigenic model provides a conceptual framework to explain these observations by postulating that numerous distant loci contribute to each complex trait via effect propagation through intracellular regulatory networks. We formalize this conceptual framework by proposing the “quantitative omnigenic model” (QOM), a statistical model that combines prior knowledge of the regulatory network topology with genomic data. By applying our model to gene expression traits in yeast, we demonstrate that QOM achieves similar gene expression prediction performance to traditional GWAS with hundreds of times less parameters, while simultaneously extracting candidate causal and quantitative chains of effect propagation through the regulatory network for every individual gene. We estimate the fraction of heritable trait variance in cis- and in trans-, break the latter down by effect propagation order, assess the trans- variance not attributable to transcriptional regulation, and show that QOM correctly accounts for the low-dimensional structure of gene expression covariance. We furthermore demonstrate the relevance of QOM for systems biology, by employing it as a statistical test for the quality of regulatory network reconstructions, and linking it to the propagation of nontranscriptional (including environmental) effects.},
author = {Ruzickova, Natalia and Hledik, Michal and Tkačik, Gašper},
issn = {1091-6490},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = {44},
publisher = {National Academy of Sciences},
title = {{Quantitative omnigenic model discovers interpretable genome-wide associations}},
doi = {10.1073/pnas.2402340121},
volume = {121},
year = {2024},
}
@article{22553,
abstract = {Tidal freshwater marshes are threatened by seawater intrusion globally due to freshwater discharge reduction and sea-level rise. However, terrestrial nitrate (NO3−) transport responding to seawater intrusion remains poorly understood in tidal marshes. After validation against laboratory experiments, numerical simulations were conducted to analyze seawater intrusion effects on terrestrial NO3− transport and transformation in tidal marsh aquifers. Results reveal that seawater intrusion noticeably affects NO3− transport from the marsh aquifer to the tidal creek. Seawater intrusion results in an upper saline plume and a saltwater wedge within the aquifer, which markedly narrows the discharge outlet width of the NO3− plume and intensifies the peak NO3− flux across the creek bank. Consequently, both the NO3− removal efficiency and total nitrogen gas load to the creek decrease substantially after seawater intrusion. This is because the reduction of the transit time and the mixing zone width of the NO3− plume after seawater intrusion weakens denitrification. Sensitivity analyses indicate that the difference of the NO3− removal efficiency before and after seawater intrusion depends on soil properties. A larger unsaturated flow effect, saturated hydraulic conductivity or effective porosity leads to a greater difference of the NO3− removal efficiency before and after seawater intrusion. The predicted decrease of the NO3− removal efficiency after seawater intrusion is consistent with existing field data.},
author = {Luo, Zhaoyang and Kong, Jun and Yu, Xiayang and Gao, Chao and Barry, D. A. and Fatichi, Simone},
issn = {1944-7973},
journal = {Water Resources Research},
number = {9},
publisher = {American Geophysical Union},
title = {{Seawater intrusion inhibits nitrate removal in tidal marsh aquifers}},
doi = {10.1029/2024wr038107},
volume = {60},
year = {2024},
}
@article{22511,
abstract = {Wildfires are increasing in frequency, intensity, and extent globally due to climate change and they can alter forest composition, structure, and function. The destruction and subsequent regrowth of young vegetation can modify the ecosystem evapotranspiration and downstream water availability. However, the response of forest recovery on hydrology is not well known with even the sign of evapotranspiration and water yield changes following forest fires being uncertain across the globe. Here, we quantify the effects of forest regrowth after catastrophic wildfires on evapotranspiration and runoff in the world's tallest angiosperm forest (Eucalyptus regnans) in Australia. We combine eddy covariance measurements including pre- and post-fire periods, mechanistic ecohydrological modeling and then extend the analysis spatially to multiple fires in eucalypt-dominated forests in south-eastern Australia by utilizing remote sensing. We find a fast recovery of evapotranspiration which reaches and exceeds pre-fire values within 2 years after the bushfire, a result confirmed by eddy covariance data, remote sensing, and modeling. Such a fast evapotranspiration recovery is likely generalizable to tall eucalypt forests in south-eastern Australia as shown by remote sensing. Once climate variability is discounted, ecohydrological modeling shows evapotranspiration rates from the recovering forest which reach peak values of +20% evapotranspiration 3 years post-fire. As a result, modeled runoff decreases substantially. Contrary to previous research, we find that the increase in modeled evapotranspiration is largely caused by the aerodynamic effects of a much shorter forest height leading to higher surface temperature, higher humidity gradients and therefore increased transpiration. However, increases in evapotranspiration as well as decreases in runoff caused by the young forest are constrained by energy and water limitations. Our result of an increase in evapotranspiration due to aerodynamic warming in a shorter forest after wildfires could occur in many parts of the world experiencing forest disturbances.},
author = {Meili, Naika and Beringer, Jason and Zhao, Jiacheng and Fatichi, Simone},
issn = {1365-2486},
journal = {Global Change Biology},
keywords = {Aerodynamic effects, Bushfires Australia, Ecohydrological modeling, Eddy covariancemeasurements, Eucalyptus regnans, Forest evapotranspiration, Forest recovery, Mountain Ash, TERN OzFlux, Wildfires},
number = {1},
publisher = {Wiley},
title = {{Aerodynamic effects cause higher forest evapotranspiration and water yield reductions after wildfires in tall forests}},
doi = {10.1111/gcb.16995},
volume = {30},
year = {2024},
}
@article{17052,
abstract = {Production of thermoelectric materials from solution-processed particles involves the synthesis of particles, their purification and densification into pelletized material. Chemical changes that occur during each one of these steps render them performance determining. Particularly the purification steps, bypassed in conventional solid-state synthesis, are the cause for large discrepancies among similar solution-processed materials. In present work, the investigation focuses on a water-based surfactant free solution synthesis of SnSe, a highly relevant thermoelectric material. We show and rationalize that the number of leaching steps, purification solvent, annealing, and annealing atmosphere have significant influence on the Sn : Se ratio and impurity content in the powder. Such compositional changes that are undetectable by conventional characterization techniques lead to distinct consolidated materials with different types and concentration of defects. Additionally, the profound effect on their transport properties is demonstrated. We emphasize that understanding the chemistry and identifying key chemical species and their role throughout the process is paramount for optimizing material performance. Furthermore, we aim to demonstrate the necessity of comprehensive reporting of these steps as a standard practice to ensure material reproducibility.},
author = {Fiedler, Christine and Calcabrini, Mariano and Liu, Yu and Ibáñez, Maria},
issn = {1521-3773},
journal = {Angewandte Chemie International Edition},
number = {25},
publisher = {Wiley},
title = {{Unveiling crucial chemical processing parameters influencing the performance of solution-processed inorganic thermoelectric materials}},
doi = {10.1002/anie.202402628},
volume = {63},
year = {2024},
}
@article{17124,
abstract = {In recent years, solution processes have gained considerable traction as a cost-effective and scalable method to produce high-performance thermoelectric materials. The process entails a series of critical steps: synthesis, purification, thermal treatments, and consolidation, each playing a pivotal role in determining performance, stability, and reproducibility. We have noticed a need for more comprehensive details for each of the described steps in most published works. Recognizing the significance of detailed synthetic protocols, we describe here the approach used to synthesize and characterize one of the highest-performing polycrystalline p-type SnSe. In particular, we report the synthesis of SnSe particles in water and the subsequent surface treatment with CdSe molecular complexes that yields CdSe-SnSe nanocomposites upon consolidation. Moreover, the surface treatment inhibits grain growth through Zenner pinning of secondary phase CdSe nanoparticles and enhances defect formation at different length scales. The enhanced complexity in the CdSe-SnSe nanocomposite microstructure with respect to SnSe promotes phonon scattering and thereby significantly reduces the thermal conductivity. Such surface engineering provides opportunities in solution processing for introducing and controlling defects, making it possible to optimize the transport properties and attain a high thermoelectric figure of merit.},
author = {Fiedler, Christine and Liu, Yu and Ibáñez, Maria},
issn = {1940-087X},
journal = {Journal of Visualized Experiments},
number = {207},
publisher = {MyJove Corporation},
title = {{Solution-processed, surface-engineered, polycrystalline CdSe-SnSe exhibiting low thermal conductivity}},
doi = {10.3791/66278},
volume = {2024},
year = {2024},
}
@article{15298,
abstract = {Mountains are important suppliers of freshwater to downstream areas, affecting large populations in particular in High Mountain Asia (HMA). Yet, the propagation of water from HMA headwaters to downstream areas is not fully understood, as interactions in the mountain water cycle between the cryo-, hydro- and biosphere remain elusive. We review the definition of blue and green water fluxes as liquid water that contributes to runoff at the outlet of the selected domain (blue) and water lost to the atmosphere through vapor fluxes, that is evaporation from water, ground, and interception plus transpiration (green) and propose to add the term white water to account for the (often neglected) evaporation and sublimation from snow and ice. We provide an assessment of models that can simulate the cryo-hydro-biosphere continuum and the interactions between spheres in high mountain catchments, going beyond disciplinary separations. Land surface models are uniquely able to account for such complexity, since they solve the coupled fluxes of water, energy, and carbon between the land surface and atmosphere. Due to the mechanistic nature of such models, specific variables can be compared systematically to independent remote sensing observations – providing vital insights into model accuracy and enabling the understanding of the complex watersheds of HMA. We discuss recent developments in spaceborne earth observation products that have the potential to support catchment modeling in high mountain regions. We then present a pilot study application of the mechanistic land surface model Tethys & Chloris to a glacierized watershed in the Nepalese Himalayas and discuss the use of high-resolution earth observation data to constrain the meteorological forcing uncertainty and validate model results. We use these insights to highlight the remaining challenges and future opportunities that remote sensing data presents for land surface modeling in HMA.},
author = {Buri, Pascal and Fatichi, Simone and Shaw, Thomas and Fyffe, Catriona Louise and Miles, Evan S. and Mccarthy, Michael and Kneib, Marin and Ren, Shaoting and Jouberton, Achille and Fugger, Stefan and Jia, Li and Zhang, Jing and Shen, Cong and Zheng, Chaolei and Menenti, Massimo and Pellicciotti, Francesca},
issn = {1009-5020},
journal = {Geo-Spatial Information Science},
number = {3},
pages = {703--727},
publisher = {Taylor & Francis},
title = {{Land surface modeling informed by earth observation data: Toward understanding blue–green–white water fluxes in High Mountain Asia}},
doi = {10.1080/10095020.2024.2330546},
volume = {27},
year = {2024},
}
@article{17231,
abstract = {In the class of projective billiards, which contains the usual billiards, we exhibit counter-examples to Ivrii's conjecture, which states that in any planar billiard with smooth boundary the set of periodic orbits has zero measure. The counter-examples are polygons admitting a 2-parameters family of n-periodic orbits, with n being either 3 or any even integer greater than 4.},
author = {Fiorebe, Corentin},
issn = {1553-5231},
journal = {Discrete and Continuous Dynamical Systems- Series A},
number = {11},
pages = {3287--3301},
publisher = {AIMS},
title = {{Examples of projective billiards with open sets of periodic orbits}},
doi = {10.3934/dcds.2024059},
volume = {44},
year = {2024},
}